Benzoic acid, 2-ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-, ethyl ester

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

1999

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Cross-reference

Reason / purpose for cross-reference:

reference to other study

Reference

Endpoint:

melting point/freezing point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Feb 21 - May 31, 1999

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 102 (Melting point / Melting Range)

Version / remarks:

1995

Deviations:

no

GLP compliance:

yes

Type of method:

capillary method

Key result

Melting / freezing pt.:

123 °C

Decomposition:

yes

Decomp. temp.:

ca. 300 °C

Conclusions:

In conclusion, the melting point of AGEE 623 Amidester was determined to be 123 °C (396K).

Executive summary:

The determination of the melting point / melting range of AGEE 623 Amidester was performed in accordance with the EEC directive 92/69, Annex V, Part A, Methods for the determination of physico-chemical properties, A.1 “Melting Point / Melting Range” (1992) and OECD Guidelines for Testing of Chemicals, Guideline No. 102, “Melting Point / Melting Range” (1995) and EPA Product Properties Test Guideline OPPTS 830.7200 (1996).

The determination of the melting point / melting range was performed by visual judgement using the capillary method.

Using a linear heating rate of about 10K/min, AGEE 623 Amidester started to melt at about 121°C and started to decompose or react at about 300°C in the preliminary test. Thereby the colour of the liquid test substance changed from light yellowish to dark brown. Additional to this darkening, a formation of bubbles was observed started at about 360°C.

Three clear stages of melting were observed in the experiments of the main test. The melting process started at approximately 122.2°C (Stage A), a clearance of the melt (Stage B) was observed at 122.6 – 122.9 °C and the melting ended at 123.2°C (Stage E).

Data source

Reference

Reference Type:

other: calculation

Title:

Unnamed

Year:

1999

Report date:

1999

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

other: calculation

Principles of method if other than guideline:

Modified Watson Correlation

Type of method:

other: calculation

Test material

Test material information

Constituent 1

Reference substance name:

2-Ethoxy-4-{3-[(S)-3-methy-1-(2-piperidin-1-yl-phenyl)-butylamino]-2-oxo-propyl}-benzoic acid ethyl ester

EC Number:

604-604-0

Cas Number:

147770-06-7

Molecular formula:

C29 H40 N2 O4

IUPAC Name:

2-Ethoxy-4-{3-[(S)-3-methy-1-(2-piperidin-1-yl-phenyl)-butylamino]-2-oxo-propyl}-benzoic acid ethyl ester

Results and discussion

Vapour pressure

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: calculated

Transition / decomposition

Transition / decomposition:

yes

Remarks:

Decomposition at about 300°C

Applicant's summary and conclusion

Conclusions:

In conclusion, the vapour pressure of AGEE 623 Amidester was estimated to be < 2 x 10^-14 Pa at 25°C based on the boiling point calculated and using the Modified Watson Correlation. From this result, it can be concluded that the vapour pressure of AGEE 623 Amidester is too low to have any relevant effect on the environment. 

Executive summary:

The estimation of the vapour pressure of AGEE 623 Amidester was based on the EEC directive 92/69, Annex V, Part A, Methods for the determination of physico-chemical properties, A.4 “Vapour Pressure”, EEC Publication No. L383, December 1992; the OECD Guideline No. 104, “Vapour Pressure”, adopted July 27, 1995 and the Product Properties Test Guideline OPPTS 830.7950 of the United States Environment Protection Agency (EPA), August 1996.

The boiling point of AGEE 623 Amidester was calculated tob e 550°C using Meisner´s method. The vapour pressure of this component was calculated to be 2 x 10^-14 Pa.

During the determination of the melting point / melting range of AGEE 623 Amidester (see study on melting point, Report no. 4721180), a decomposition or reaction of AGEE 623 Amidester was observed which started at about 300°C. A formation of bubbles was observed in the liquid sample at about 360°C. This experimental result confirm, that the boiling point of AGEE 623 Amidester is greater than 360°C. Therefore, the vapour pressure of AGEE 623 Amidester was also calculated using 360°C as theoretical boiling point of AGEE 623 Amidester. The vapour pressure, calculated from this decomposition temperature of AGE 623 Amidester resulted in a value of < 8 x 10^-6.