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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data based on calculations using KOWWIN v 1.68 (EPI Suite v4.10).
Justification for type of information:
1. SOFTWARE
EPISUITE v 4.10; KOWWIN v 1.68 (part of EPISuite)
2. MODEL (incl. version number)
v 4.10
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCC(=O)ON(C1CCCCC1)(C2CCCCC2)(H)H


5. APPLICABILITY DOMAIN
The KOWWIN v.1.68 model is validated for a molecular weight range between 27 and 991 using > 10000 compounds. The validation set contains many chemicals that are similar in structure to chemicals in the training set, but also many chemicals that are different from and structurally more complex than chemicals in the training set.
The training set includes > 2400 compounds and none of these were included in the validation compound set.
The substance of interest falls into the applicability range of the MW domain of the model with an MW of 326.
Qualifier:
no guideline available
Principles of method if other than guideline:
calculation method was used
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
5.79
Temp.:
20 °C
Remarks on result:
other: pH not available

                 Log Kow(version 1.68 estimate): 5.79

SMILES : CCCCCCCC(=O)ON(C1CCCCC1)(C2CCCCC2)(H)H

CHEM   :

MOL FOR: C20 H39 N1 O2

MOL WT : 325.54

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

TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE

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

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

Frag  | 16  |  -CH2-   [aliphatic carbon]                | 0.4911  |  7.8576

Frag  |  2  |  -CH     [aliphatic carbon]                | 0.3614  |  0.7228

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

Frag  |  1  |  -O-N  [oxygen, nitrogen attach]           | 0.2352  |  0.2352

Frag  |  1  |  >N< [+5 valence; single bonds; H attach]  |-4.6000  | -4.6000

Frag  |  1  |  {-O- or -S-} to nitrogen (+5 valence)]    | 1.7500**|  1.7500

Const |     |  Equation Constant                         |         |  0.2290

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

NOTE  |     |  An estimated coefficient (**) used                  |

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

                                                        Log Kow   =   5.7914

Conclusions:
The log Pow was calculated to be 5.79 with KOWWIN v1.68.
Executive summary:

The log Pow was calculated to be 5.79 with KOWWIN v1.68.

Description of key information

The log Pow for Octanoic acid, compound with dicyclohexylamine (1:1) was calculated to be 5.79 with KOWWIN v1.68.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.37
at the temperature of:
20 °C

Additional information