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Partition coefficient

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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 modelling databases
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 6-Methoxy-2-naphthaldehyde.
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: 6-Methoxy-2-naphthaldehyde
- Molecular formula: C12H10O2
- Molecular weight: 186.209 g/mol
- Smiles notation: COc1ccc2cc(ccc2c1)C=O
- InChl: 1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
2.97
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical 6-Methoxy-2-naphthaldehyde was estimated to be 2.97.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 2.97

SMILES : c12cc(C(=O))ccc1cc(OC)cc2

CHEM :

MOL FOR: C12 H10 O2

MOL WT : 186.21

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 10 | Aromatic Carbon | 0.2940 | 2.9400

Frag | 1 | -O- [oxygen, one aromatic attach] |-0.4664 | -0.4664

Frag | 1 | -CHO [aldehyde, aromatic attach] |-0.2828 | -0.2828

Const | | Equation Constant | | 0.2290

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

Log Kow = 2.9671

Conclusions:
The partition coefficient value of the substance 6-Methoxy-2-naphthaldehyde was estimated to be 2.97.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 6-Methoxy-2-naphthaldehyde (CAS no. 3453 -33 -6). The partition coefficient (log Pow) value of the substance 6-Methoxy-2-naphthaldehyde was estimated to be 2.97.

Description of key information

Based on the available data from modeling databases using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance6-Methoxy-2-naphthaldehydewas estimated to be 2.97.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.97
at the temperature of:
25 °C

Additional information

Based on the available data from modeling databases using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance 6-Methoxy-2-naphthaldehyde was estimated to be 2.97.