Cinnamyl butyrate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

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 estimation database.

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

The octanol water Partition coefficient is estimated for Cinnamyl butyrate using KOWWIN Program (v1.68).

GLP compliance:

no

Type of method:

other: Estimation

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Name of the test material: Cinnamyl butyrate
- IUPAC name: (2E)-3-phenylprop-2-en-1-yl butanoate
- Molecular formula: C13H16O2
- Molecular weight: 204.267 g/mol
- Substance type: Organic
- Smiles: c1(\C=C\COC(CCC)=O)ccccc1
- InChI : 1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+
- Substance typy : Organic
- Physical State: Colorless to yellowish liquid

Key result

Type:

log Pow

Partition coefficient:

3.8

Temp.:

25 °C

Remarks on result:

other: other details not known.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 3.83

SMILES : O=C(OCC=Cc(cccc1)c1)CCC

CHEM : Butanoic acid, 3-phenyl-2-propenyl ester

MOL FOR: C13 H16 O2

MOL WT : 204.27

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473

Frag | 3 | -CH2- [aliphatic carbon] | 0.4911 | 1.4733

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

Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640

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

Const | | Equation Constant | | 0.2290

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

Log Kow = 3.8303

Conclusions:

The estimated partition coefficient for Cinnamyl butyrate (CAS: 103-1-7) is Log Kow = 3.8303.

Executive summary:

The octanol water Partition coefficient is estimated for Cinnamyl butyrate using KOWWIN Program (v1.68). The estimated partition coefficient  KOWWIN Program (v1.68) for Cinnamyl butyrate (CAS: 103-1-7) is Log Kow = 3.8303.

Description of key information

The octanol water Partition coefficient is estimated for Cinnamyl butyrate using KOWWIN Program (v1.68). The estimated partition coefficient  KOWWIN Program (v1.68) for Cinnamyl butyrate (CAS: 103-1-7) is Log Kow = 3.8303.

Key value for chemical safety assessment

Log Kow (Log Pow):

3.8

Additional information

Following studies include the predicted data for the target chemical Cinnamyl butyrate (CAS: 103-1-7) concluding the octanol water partition coefficient is summarized as follows:

The octanol water Partition coefficient is estimated for Cinnamyl butyrate using KOWWIN Program (v1.68). The estimated partition coefficient  KOWWIN Program (v1.68) for Cinnamyl butyrate (CAS: 103-1-7) is Log Kow = 3.8303.

The predicted data for the target chemical is supported by the another estimationn by ACD/LAB, which accepts smiles of test item and estimated data for density using v12.1.0.50375. The estimated octanol water partition coeffecient for Cinnamyl butyrate (CAS:103-61-7) is 3.68.

Furhter it is supported by The octanol- water partition coefficient of theCinnamyl butyrate (CAS : 103-61-7) is estimated using OPERA V1.02.

The estimated LogPow of the Cinnamyl butyrate (CAS : 103-61-7) is 3.53.