Registration Dossier

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The result applies for the substance .
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other:
Title:
ACD/LogP DB
Author:
Advanced Chemistry Development, Inc
Year:
2012
Bibliographic source:
software (ACD Lab Release 12.00 / Product Version: 12.5)

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: QSAR
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
2-Propenoic acid, 2-cyano-, 1-methylheptyl ester
EC Number:
700-845-1
Cas Number:
133978-15-1
Molecular formula:
C12H19NO2
IUPAC Name:
2-Propenoic acid, 2-cyano-, 1-methylheptyl ester
Constituent 2
Reference substance name:
[TN]OCA[/TN][SPEC][/SPEC][AM] 97.5% [/AM]
IUPAC Name:
[TN]OCA[/TN][SPEC][/SPEC][AM] 97.5% [/AM]

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
3.42
Temp.:
25 °C
Remarks on result:
other: The result applies for the neutral form
Details on results:
The partition coefficient was calculated for the following smiles: CCCCCCC(C)OC(=O)C(=C)C#N

Applicant's summary and conclusion

Executive summary:

The partition coefficient was calculated for the following smiles: CCCCCCC(C)OC(=O)C(=C)C#N