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Physical & Chemical properties

Partition coefficient

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Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
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:
Data is from EPI suite & DANISH Q(S)AR modeling databases
Qualifier:
according to guideline
Guideline:
other: Modeling databases
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance methyl (2E)-non-2-enoate.
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material: methyl (2E)-non-2-enoate
- Molecular formula: C10H18O2
- Molecular weight: 170.25 g/mol
- Smiles notation: C(\C=C\C(OC)=O)CCCCC
- InChl: 1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+
- Substance type: Organic
- Physical state: Liquid
Key result
Type:
log Pow
Partition coefficient:
3.6
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical methyl (2E)-non-2-enoate was estimated to be 3.6.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 3.60

SMILES : O=C(OC)C=CCCCCCC

CHEM : 2-Nonenoic acid, methyl ester

MOL FOR: C10 H18 O2

MOL WT : 170.25

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946

Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555

Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672

Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 3.5958

Conclusions:
The partition coefficient value of the substance methyl (2E)-non-2-enoate was estimated to be 3.6.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance methyl (2E)-non-2-enoate (CAS no. 111 -79 -5). The partition coefficient (log Pow) value of the substance methyl (2E)-non-2-enoate was estimated to be 3.6.

Description of key information

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance methyl (2E)-non-2-enoate (CAS no. 111 -79 -5). The partition coefficient (log Pow) value of the substance methyl (2E)-non-2-enoate was estimated to be 3.6.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.6
at the temperature of:
25 °C

Additional information

Based on the available data in a key study from modeling database EPI suite and DANISH Q(S)AR using the KOWWIN V1.68 programme, the estimated logPOW of the test substance methyl (2E)-non-2-enoate was 3.6.

In a supporting study from SciFinder modeling database, the partition coefficient (log Pow) value of the substance methyl (2E)-non-2 -enoate (CAS no. 111 -79 -5) was estimated to be 3.84.