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Physical & Chemical properties

Partition coefficient

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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: (Q)SAR
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
2-phenylethyl 2-cyanoprop-2-enoate
EC Number:
700-840-4
Cas Number:
160583-22-2
Molecular formula:
C12 H11 N O2
IUPAC Name:
2-phenylethyl 2-cyanoprop-2-enoate
Constituent 2
Reference substance name:
[TN]PhECA[/TN][SPEC][/SPEC][AM] 98.8% [/AM]
IUPAC Name:
[TN]PhECA[/TN][SPEC][/SPEC][AM] 98.8% [/AM]

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
1.83
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: N#CC(=C)C(=O)OCCc1ccccc1

Applicant's summary and conclusion

Executive summary:

The partition coefficient was calculated for the following smiles: N#CC(=C)C(=O)OCCc1ccccc1