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EC number: 278-859-8 | CAS number: 78181-99-4
Endpoint summary
Administrative data
Description of key information
Appearance:
On the basis of physical observation and using the sense of smell, [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was determine to be a yellow lustrous liquid.
Melting point:
The Freezing point determination of [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was done using crushed ice and salt. No freezing was observed up to – 9.23 °C. Hence, the freezing point was inferred to be less than -9.23 °C at 977 hPa.
Boiling Point:
The boiling point determination of Test item [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The boiling point was determine to be 138.0°C at 977.0 hPa.
Density:
The density of test item [2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]ethyl][3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]propyl]dimethylammonium chloride(CAS No. 78181-99-4) was determined following OECD Guideline 109 and according to the IS 4730 : 1994 (Reaffirmed 2010) – Method for Determination of Density of Liquids (First Revision) using pyknometer .The mean density of test item was determine to be 1.1293 g/cm³ at 20°C and 974.15 hPa.
Particle size distribution:
The study does not need to be conducted because the substance is marketed or used in a non solid or granular form. On the basis of physical observation and using the sense of smell, [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was determine to be a yellow lustrous liquid.
Vapour pressure:
The estimated vapour pressure of [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride at 25 deg C was 1.23E-19 Pa.
Partition coefficient:
The partition Coefficient n-octanol/water of chemical [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy] propyl]dimethylammonium chloride (CAS no. 78181 -99 -4) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 472 mg/l(calculated according to its density). The pH of test substance was 5.3. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Toluene, Ethylbenzene, Naphthalene, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value of the test chemical [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was determined to be 1.5924 ± 0.002 at 25°C. On the basis of this value, the test substance [2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]ethyl][3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]propyl]dimethylammonium chloride can be considered to be hydrophilic in nature.
Water solubility:
The water solubility determination of test item [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was done by spectrophotometric method. The water solubility was determine to be 109002.4 mg/L at 25°C.
Surface tension:
Based on the data from ACD labs, surface tension for [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was predicted to be 0.0508 N/m.
Flash point:
The flash point determination of Test item [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was done. The method was closed cup method using Pensky-Martens Flash Point Apparatus. The Flash point flash point of the test item was determine to be 120.3°C at 975.7 hPa.
Auto flammability:
[2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloridedid not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride is not auto-flammable.
Flammability:
[2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was considered non-flammable.
Explosiveness:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.
Oxidizing properties:
The study does not need to be conducted because the substance is a liquid.
pH:
The pH determination of test item [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl] oxy]propyl]dimethylammonium chloride was done following OECD guideline 122. pH of 1% w/v solution was measured with the help of pH meter and it was observed to be 2.10 at 25.4 °C.
Viscosity:
Kinematic viscosity (experimental) of [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl] -1 -oxoallyl]oxy]propyl]dimethylammonium chloride at 20°C and 40°C is 54.1671 mm²/sec and 46.2631mm²/s,respectively.
Dynamic viscosity (calculated) of [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl] -1 -oxoallyl]oxy]propyl] dimethylammonium chloride at 20°C and 40°C is 61.1709 mPa.S and 52.2449 mPa.S, respectively.
Additional information
Appearance:
On the basis of physical observation and using the sense of smell, [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was determine to be a yellow lustrous liquid.
Melting point:
The Freezing point determination of [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was done using crushed ice and salt. No freezing was observed up to – 9.23 °C. Hence, the freezing point was inferred to be less than -9.23 °C at 977 hPa.
Boiling Point:
The boiling point determination of Test item [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The boiling point was determine to be 138.0°C at 977.0 hPa.
Density:
The density of Test item [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride (CAS No. 78181 -99 -4 ) was determined following OECD guideline 109 and according to the method recommended in the International Pharmacopoeia, fourth Edition, 2014/OECD guideline 109 and according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)]/ OECD guideline 109 and according to the method adapted from ASTM D 854-02. The mean density of the test item was determine to be 1.1293 g/cm³ at 20°C and 974.15 hPa.
Particle size distribution:
The study does not need to be conducted because the substance is marketed or used in a non solid or granular form. On the basis of physical observation and using the sense of smell, [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was determine to be a yellow lustrous liquid.
Vapour pressure:
Modified Grain method was used to estimate the vapour pressure of [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride using MPBPVP v1.43 of EPI SUITE.
The estimated vapour pressure of [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride at 25 deg C was 1.23E-19 Pa.
Partition coefficient:
The partition Coefficient n-octanol/water of chemical [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy] propyl]dimethylammonium chloride (CAS no. 78181 -99 -4) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 472 mg/l(calculated according to its density). The pH of test substance was 5.3. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Toluene, Ethylbenzene, Naphthalene, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value of the test chemical [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was determined to be 1.5924 ± 0.002 at 25°C. On the basis of this value, the test substance [2-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]ethyl][3-[[2-cyano-3-[4-(diethylamino)phenyl]-1-oxoallyl]oxy]propyl]dimethylammonium chloride can be considered to be hydrophilic in nature.
Water solubility:
The water solubility determination of test item [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101. The solubility of ([2 -[[2 -cyano-3 -[4 - (diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride in water was determine to be 109002.4 mg/L at 25°C.
From this solubility value it is concluded that chemical [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride is very soluble in water.
Surface tension:
Based on the data from ACD labs, surface tension for [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was predicted to be 0.0508 N/m.
Flash point:
The flash point determination of Test item [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was done. The method was closed cup method using Pensky-Martens Flash Point Apparatus. The Flash point flash point of the test item was determine to be 120.3°C at 975.7 hPa.
Auto flammability:
[2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloridedid not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride is not auto-flammable.
Flammability:
[2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was considered non-flammable.
Explosiveness:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.
Oxidizing properties:
The study does not need to be conducted because the substance is a liquid.
pH:
The pH determination of test item [2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was done as per the test guideline OECD 122. The mean pH of the test solution was determined with the help of digital pH meter. The mean pH was determine to be 2.10 at 25.4 °C.
Viscosity:
[2 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]ethyl][3 -[[2 -cyano-3 -[4 -(diethylamino)phenyl]-1 -oxoallyl]oxy]propyl]dimethylammonium chloride was done as per the test guideline OECD 114 using Redwood Viscometer No. 1. Kinematic viscosity (experimental) of Test item at 20°C and 40°C is 54.1671 mm²/sec and 46.2631 mm²/s, respectively. Dynamic viscosity (calculated) of Test item at 20°C and 40°C is 61.1709 mPa.S and 52.2449 mPa.S, respectively.
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