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EC number: 207-924-5 | CAS number: 501-52-0
Endpoint summary
Administrative data
Description of key information
Appearance:
On the basis of physical observation ,the chemical 3-phenylpropionic acid was observed to be Off white coloured powder in appearance.
Melting point
The melting point determination of 3-phenylpropionic acid (CAS No. 501-52-0) was done following OECD Guideline 102 and according to the metal block capillary method. The test was conducted in replicates and mean melting temperature range was determined to be 47- 50.3°C at 977.0hPa.
Boiling point:
The boiling point determination of 3-phenylpropionic acid (CAS No. 501-52-0) was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and the test item melts between 47-50°C, but no string of bubbles were observed upto 300°C., inferring b.p. to be greater than 300 °C . at 976.9 hPa.
Density:
The density of test item 3-phenylpropionic acid (CAS No. 501-52-0)was determined following OECD Guideline 109 and according to the Test methods: Pour density and tapped density of powders” recommended in The International Pharmacopoeia, Fourth Edition, 2014 using bulk density apparatus. The mean pour density and tapped density of test item was determined to be 0.6072 g/cm³ and 0.7425 g/cm³at 26.4°C and 978.6 hPa.
Particle Size Distribution:
The particle size distribution of test item 3-phenylpropionic acid (CAS No. 501-52-0 ) was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determined to be in 150 micron sieve.
Vapor Pressure:
Data from handbooks and authoritative databases suggest that the experimental vapor pressure of 3-phenylpropanoic acid at 25 deg C was 2.67E-03 mm Hg =3.56E-001 Pa. The estimated vapour pressure of 3-phenylpropanoic acid at 25 deg C was0.119 Pa = 0.00089 mmHg
Partition Coefficient:
The partition Coefficient n-octanol/water of 3-phenylpropionic acid(CAS No.501-52-0) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.The reference substances were chosen according to functional group similarity with the test substance and calibration graph was prepared. The reference substances were benzene, biphenyl, 4-Acetylpyridine, toluene, ethylbenzene, n-butylbenzene, naphthalene and dodecanoic acid having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.1533 ± 0.0035 at 25°C.
The experimental octanol - water partition coefficient of 3-phenylpropionic acid was determined using Shake – flask method. The study was performed at ambient temperature (i.e 25 deg C).The aqueous phase was analyzed using Absorption spectroscopy. The experimental logKOW value for 3-phenylpropionic acid was determined to be 1.84 at 25 deg C.Also data from handbooks and authoritative databases suggest that the experimental logPow of 3-phenylpropanoic acid was 1.84.
The estimated logPow of 3-phenylpropanoic acid was 2.29.
Based on these values,3-phenylpropanoic acid can be considered to be hydrophillic in nature.
Water Solubility:
The water solubility determination of test item 3-phenylpropionic acid (CAS No. 501-52-0) was done as per the OECD guideline 105 byspectrophotometric analytical method as per OECD 101. The solubility of 3-phenylpropionic acid (CAS: 501-52-0 )in water was determined to be 6228.801 mg/L at 30°C. The experimental water solubility of 3-phenylpropanoic acid at 20 deg C was 5900 mg/l
The estimated water solubility of 3-phenylpropanoic acid at 25 deg C was 5046 mg/l.
The experimental and estimated values suggest that 3-phenylpropanoic acid is soluble in water.
Surface tension:
Based on the data from ACD labs, surface tension for 3-phenylpropanoic acid was predicted to be 44.9 ± 3.0 dyne/cm.
Flash point:
The flash point determination of 3-phenylpropaonic acid (CAS No. 501-52-0)was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determined to be 170.3°C at 976.2hPa. Based on criteria mentioned in CLP regulation the chemical has flash point >than 60 degree C hence the substance was considered to be non-flammable.
Autoflammability:
The melting point of 3-phenylpropanoic acid was determined to be 47- 50.3°C at 977.0hPa which was less than 160 degree C, so on the basis of that the study does not to be conducted and the endpoint was considered to be waiver.
Flammability:
3-phenylpropanoic acid 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 3-phenylpropanoic acid is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus 3-phenylpropanoic acid was considered non-flammable for chemical safety assessment.
Explosivenss:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties
Oxidising properties:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidising properties and hence, the classification procedure does not need to be applied
pH:
The pH determination of test item 3-phenylpropionic acid (CAS No 501-52-0) 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 3.55 at 28 °C.
Additional information
Appearance:
On the basis of physical observation ,the chemical 3-phenylpropionic acid was observed to be Off white coloured powder in appearance.
Other supporting studies from various from reliable sources such as authoritative database and handbook,the chemical 3-phenylpropanoic acid was observed to be white coloured crystalline powder in appearance having faint sweet odour.
Melting point
The melting point determination of 3-phenylpropionic acid (CAS No. 501-52-0) was done following OECD Guideline 102 and according to the metal block capillary method. The test was conducted in replicates and mean melting temperature range was determined to be 47- 50.3°C at 977.0hPa.
Other supporting studies from various from reliable sources such as authoritative database and handbooks,the melting point chemical 3-phenylpropanoic acid was determined to be in the range of 43 degree C to 48.4 degree C.
As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of melting point temperature as 47 degree C to 50 -3 degree C thus considered as key study for the chemical safety assessment
Boiling point:
The boiling point determination of 3-phenylpropionic acid (CAS No. 501-52-0) was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and the test item melts between 47-50°C, but no string of bubbles were observed upto 300°C., inferring b.p. to be greater than 300 °C . at 976.9 hPa.
Other supporting studies from various from reliable sources such as authoritative database and handbooks,the boilingpoint chemical 3-phenylpropanoic acid was determined to be in the range of 279.8 degree C to 280 degree C.
As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of boiling point temperature as greater than 300 degree C thus considered as key study for the chemical safety assessment
Density:
The density of test item 3-phenylpropionic acid (CAS No. 501-52-0)was determined following OECD Guideline 109 and according to the Test methods: Pour density and tapped density of powders” recommended in The International Pharmacopoeia, Fourth Edition, 2014 using bulk density apparatus. The mean pour density and tapped density of test item was determined to be 0.6072 g/cm³ and 0.7425 g/cm³at 26.4°C and 978.6 hPa.
Other supporting studies from various from reliable sources such as authoritative database and handbooks,the density of chemical 3-phenylpropanoic acid was determined to be 1.0715g/cm3 at 48.7 degree C.
As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of density as 0.6072 g/cm3 (pour density) and 0.7425 g/cm3(tapped density) thus considered as key study for the chemical safety assessment
Particle Size Distribution:
The particle size distribution of test item 3-phenylpropionic acid (CAS No. 501-52-0 ) was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determined to be in 150 micron sieve.
Vapor Pressure:
Data from handbooks and authoritative databases suggest that the experimental vapor pressure of 3-phenylpropanoic acid at 25 deg C was 2.67E-03 mm Hg =3.56E-001 Pa. The estimated vapour pressure of 3-phenylpropanoic acid at 25 deg C was0.119 Pa = 0.00089 mmHg
Partition Coefficient:
The partition Coefficient n-octanol/water of 3-phenylpropionic acid(CAS No.501-52-0) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.The reference substances were chosen according to functional group similarity with the test substance and calibration graph was prepared. The reference substances were benzene, biphenyl, 4-Acetylpyridine, toluene, ethylbenzene, n-butylbenzene, naphthalene and dodecanoic acid having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.1533 ± 0.0035 at 25°C.
The experimental octanol - water partition coefficient of 3-phenylpropionic acid was determined using Shake – flask method. The study was performed at ambient temperature (i.e 25 deg C).The aqueous phase was analyzed using Absorption spectroscopy. The experimental logKOW value for 3-phenylpropionic acid was determined to be 1.84 at 25 deg C.Also data from handbooks and authoritative databases suggest that the experimental logPow of 3-phenylpropanoic acid was 1.84.
The estimated logPow of 3-phenylpropanoic acid was 2.29.
Based on these values,3-phenylpropanoic acid can be considered to be hydrophillic in nature.
Water Solubility:
The water solubility determination of test item 3-phenylpropionic acid (CAS No. 501-52-0) was done as per the OECD guideline 105 byspectrophotometric analytical method as per OECD 101. The solubility of 3-phenylpropionic acid (CAS: 501-52-0 )in water was determined to be 6228.801 mg/L at 30°C. The experimental water solubility of 3-phenylpropanoic acid at 20 deg C was 5900 mg/l
The estimated water solubility of 3-phenylpropanoic acid at 25 deg C was 5046 mg/l.
The experimental and estimated values suggest that 3-phenylpropanoic acid is soluble in water.
Surface tension:
Based on the data from ACD labs, surface tension for 3-phenylpropanoic acid was predicted to be 44.9 ± 3.0 dyne/cm.
Flash point:
The flash point determination of 3-phenylpropaonic acid (CAS No. 501-52-0)was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determined to be 170.3°C at 976.2hPa. Based on criteria mentioned in CLP regulation the chemical has flash point >than 60 degree C hence the substance was considered to be non-flammable.
Autoflammability:
The melting point of 3-phenylpropanoic acid was determined to be 47- 50.3°C at 977.0hPa which was less than 160 degree C, so on the basis of that the study does not to be conducted and the endpoint was considered to be waiver.
Flammability:
3-phenylpropanoic acid 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 3-phenylpropanoic acid is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus 3-phenylpropanoic acid was considered non-flammable for chemical safety assessment.
Explosivenss:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties
Oxidising properties:
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidising properties and hence, the classification procedure does not need to be applied
pH:
The pH determination of test item 3-phenylpropionic acid (CAS No 501-52-0) 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 3.55 at 28 °C.
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