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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
Reference:
Composition 0
Composition 0
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 2-Ethoxy-1-naphthoyl Chloride.
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-Ethoxy-1-naphthoyl Chloride
- Molecular formula: C13H11ClO2
- Molecular weight: 234.681 g/mol
- Smiles notation: O=C(c1c2c(cccc2)ccc1OCC)Cl
- InChl: 1S/C13H11ClO2/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
3.184
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical 2-Ethoxy-1-naphthoyl Chloride was estimated to be 3.18.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 3.18

SMILES : O=C(c(c(c(ccc1)cc2)c1)c2OCC)CL

CHEM : 1-Naphthalenecarbonyl chloride, 2-ethoxy-

MOL FOR: C13 H11 CL1 O2

MOL WT : 234.68

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911

Frag | 1 | -CL [chlorine, aliphatic attach] | 0.3102 | 0.3102

Frag | 10 | Aromatic Carbon | 0.2940 | 2.9400

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

Frag | 1 | -C(=O)- [carbonyl, one aromatic attach] |-0.8667 | -0.8667

Const | | Equation Constant | | 0.2290

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

NOTE | | Acetyl halides hydrolyze....estimate questionable! |

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

Log Kow = 3.1845

Conclusions:
The partition coefficient value of the substance 2-Ethoxy-1-naphthoyl Chloride was estimated to be 3.18.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-Ethoxy-1-naphthoyl Chloride (CAS no. 55150 -29 -3). The partition coefficient (log Pow) value of the substance 2-Ethoxy-1-naphthoyl Chloride was estimated to be 3.18.

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 substance2-Ethoxy-1-naphthoyl Chloridewas estimated to be 3.18.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.18
at the temperature of:
25 °C

Additional information

Based on the available data in a key studyfrom modeling databases using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance 2-Ethoxy-1-naphthoyl Chloride was estimated to be 3.18.

In a supportingstudy from modeling databases,the partition coefficient value of the substance 2-Ethoxy-1-naphthoyl Chloride was estimated to be 3.4.

Thus, based on the available information, the logPow valueof the test substance 2-Ethoxy-1-naphthoyl Chloride ranges from 3.18 to 3.4, respectively.