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Physical & Chemical properties

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 database
Qualifier:
according to guideline
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 Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt
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 the test chemical: Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt
- Molecular formula: C27H32N2O6S2.1/3Al
- Molecular weight: 1658.0277 g/mol
- Smiles Notation: CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+] (CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-].[Al+3]
- InChI: 1S/3C27H32N2O6S2.Al/c3*1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34) 35;/h3*9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;;;+3/p-3
- Substance Type: Organic
- Physical State: Solid
Key result
Type:
log Pow
Partition coefficient:
0.86
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt was estimated to be 0.8599.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 0.86

SMILES : S(c1c(C(=C3C=CC(=N(H)(CC)CC)C=C3)c2ccc(N(CC)CC)cc2)ccc(S(=O)(=O)O)c1)

(=O)(=O)O

CHEM :

MOL FOR: C27 H34 N2 O6 S2

MOL WT : 546.70

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892

Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644

Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723

Frag | 5 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.9180

Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280

Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170

Frag | 2 | -SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))]|-3.1580 | -4.1054

Frag | 1 | Olefinic Carbon [two aromatic attach] |-0.4186 | -0.4186

Frag | 1 | =N< [nitrogen +5 valence;hydrogen attach] |-4.5000**| -4.5000

Const | | Equation Constant | | 0.2290

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

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

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

Log Kow = 0.8599

Conclusions:
The octanol water partition coefficient value of the test substance Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt was estimated to be 0.8599.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt (CAS no. 15876 -40 -1). The partition coefficient (log Pow) value of the substance Hydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt was estimated to be 0.8599.

Description of key information

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substanceHydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt(CAS no. 15876 -40 -1). The partition coefficient (log Pow) value of the substanceHydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium saltwas estimated to be 0.8599.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.86
at the temperature of:
25 °C

Additional information

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substanceHydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium salt(CAS no. 15876 -40 -1). The partition coefficient (log Pow) value of the substanceHydrogen [4-[4-(diethylamino)-2',4'-disulphonatobenzhydrylidene]cyclohexa-2,5-dien-1-ylidene]diethylammonium, aluminium saltwas estimated to be 0.8599.