Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 919-276-7 | CAS number: -
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Modelled data provided. Sufficient for assessment.
Data source
Reference
- Reference Type:
- other: modelled data
- Title:
- EPISUITE 4.1 Results for F-37
- Author:
- U.S. EPA
- Year:
- 2 018
- Bibliographic source:
- U.S. EPA
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Modelled data using an accepted model.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- n-phenyl n-acetoacetyl glycine ethyl ester
- IUPAC Name:
- n-phenyl n-acetoacetyl glycine ethyl ester
- Test material form:
- liquid
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 0.87
- Temp.:
- 25 °C
- pH:
- 7
Any other information on results incl. tables
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 0.87
SMILES : CC(=O)CC(=O)N(CC(=O)OCC)c1ccccc1
CHEM : F-37
MOL FOR: C14 H17 N1 O4
MOL WT : 263.30
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 3 | -CH2- [aliphatic carbon] | 0.4911 | 1.4733
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170
Frag | 1 | -C(=O)- [carbonyl, aliphatic attach] |-1.5586 | -1.5586
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor| 1 | Di-N urea/acetamide aromatic correction |-0.7203 | -0.7203
Factor| 1 | C-(C(=O)-)-C(=O)N structure correction | 0.9755 | 0.9755
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 0.8664
Applicant's summary and conclusion
- Conclusions:
- The log Kow was estimated to be 0.87.
- Executive summary:
The model results are as follows:
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 0.87
SMILES : CC(=O)CC(=O)N(CC(=O)OCC)c1ccccc1
CHEM : F-37
MOL FOR: C14 H17 N1 O4
MOL WT : 263.30
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 3 | -CH2- [aliphatic carbon] | 0.4911 | 1.4733
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170
Frag | 1 | -C(=O)- [carbonyl, aliphatic attach] |-1.5586 | -1.5586
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Factor| 1 | Di-N urea/acetamide aromatic correction |-0.7203 | -0.7203
Factor| 1 | C-(C(=O)-)-C(=O)N structure correction | 0.9755 | 0.9755
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 0.8664
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
