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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Qualifier:
no guideline followed
Principles of method if other than guideline:
Structure-based reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA) and included in the OECD (Q)SAR Toolbox.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
No test material used
CAS: 2057-49-0
SMILES: n(ccc(c1)CCCc(cccc2)c2)c1
Key result
Type:
log Pow
Partition coefficient:
4.04
Temp.:
25 °C
Remarks on result:
other: QSAR
Remarks:
estimated

Water Sol from Kow (WSKOW v1.42) Results:

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

 

Water Sol: 318.5 mg/L

 

SMILES : n(ccc(c1)CCCc(cccc2)c2)c1

CHEM  : Pyridine, 4-(3-phenylpropyl)-

MOL FOR: C14 H15 N1

MOL WT : 197.28

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 4.04

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 4.04

 

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

 

Correction(s):        Value

--------------------  -----

Pyridine, alkyl      1.300

 

Log Water Solubility (in moles/L) : -2.792

Water Solubility at 25 deg C (mg/L): 318.5

 

 

 

Conclusions:
The log Kow for the substance was estimated at 4.04 using the QSAR KOWWIN v1.42 in EPI-Suite v.4.11.

Description of key information

4.04 (est.)

Key value for chemical safety assessment

Log Kow (Log Pow):
4.04
at the temperature of:
25 °C

Additional information