Methyl N-(2,6-dimethylphenyl)-DL-alaninate

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Estimated data generated using the EPI Suite model developed by the US EPA.

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Estimated data is generated using the EPI Suite HYDROWIN Program v2.00.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester
- Common name : Methyl N-(2,6-dimethylphenyl)-DL-alaninate
- Molecular formula : C12H17NO2
- Molecular weight : 207.271 g/mol
- Smiles notation : N(c1c(cccc1C)C)[C@@H](C(OC)=O)C
- InChl : 1S/C12H17NO2/c1-8-6-5-7-9(2)11(8)13-10(3)12(14)15-4/h5-7,10,13H,1-4H3
- Substance type : Organic
- Physical state : Solid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Estimation method (if used):

HYDROWIN v2.00

Transformation products:

not specified

Key result

pH:

7

Temp.:

25 °C

DT50:

4.746 yr

Type:

other: estimated

Remarks on result:

other: Hydrolysis rate constant is 0.04628 L/mol-sec

Key result

pH:

8

Temp.:

25 °C

DT50:

173.333 d

Type:

other: estimated

Remarks on result:

other: Hydrolysis rate constant is 0.04628 L/mol-sec

HYDROWIN Program (v2.00) Results:

================================

SMILES : N(c1c(cccc1C)C)C(C(=O)(OC))C

CHEM :

MOL FOR: C12 H17 N1 O2

MOL WT : 207.27

--------------------------- HYDROWIN v2.00 Results ---------------------------

NOTE: Fragment(s) on this compound are NOT available from the fragment

library. Substitute(s) have been used!!! Substitute R1, R2, R3,

or R4 fragments are marked with double astericks "**".

ESTER: R1-C(=O)-O-R2 ** R1: iso-Propyl-

R2: -CH3

Kb hydrolysis at atom # 11: 4.628E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec

Kb Half-Life at pH 8: 173.333 days

Kb Half-Life at pH 7: 4.746 years

Validity criteria fulfilled:

not specified

Conclusions:

The estimated half-life of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be 4.746 yrs at pH 7.0 and 173.333 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.

Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2 -(2,6 -dimethyl-phenylamino)- propionic acid methyl ester (CAS No. 5288 -49 -0). The estimated half-life of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be 4.746 yrs at pH 7.0 and 173.333 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2 -(2,6 -dimethyl-phenylamino)- propionic acid methyl ester (CAS No. 5288 -49 -0). The estimated half-life of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be 4.746 yrs at pH 7.0 and 173.333 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

4.746 yr

at the temperature of:

25 °C

Additional information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2 -(2,6 -dimethyl-phenylamino)- propionic acid methyl ester (CAS No. 5288 -49 -0). The estimated half-life of 2-(2,6-dimethyl-phenylamino)-propionic acid methyl ester was estimated to be 4.746 yrs at pH 7.0 and 173.333 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.