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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 databases
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 N-(4-chlorophenyl)-3-hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide.
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 (IUPAC name): N-(4-chlorophenyl)-3-hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide
- Molecular formula: C24H17ClN4O4
- Molecular weight: 460.875 g/mol
- Smiles notation: c12c(c(c(C(Nc3ccc(Cl)cc3)=O)cc1cccc2)O)\N=N\c1cc(ccc1C)[N+](=O)[O-]
- InChl: 1S/C24H17ClN4O4/c1-14-6-11-18(29(32)33)13-21(14)27-28-22-19-5-3-2-4-15(19)12-20(23(22)30)24(31)26-17-9-7-16(25)8-10-17/h2-13,30H,1H3,(H,26,31)/b28-27+
- Substance type: Organic
- Physical state: Solid
Key result
Type:
log Pow
Partition coefficient:
8.88
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical N-(4-chlorophenyl)-3-hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide was estimated to be 8.88.

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): 8.88

SMILES : O=C(Nc(ccc(c1)CL)c1)c(c(O)c(N=Nc(c(ccc2N(=O)(=O))C)c2)c(c3ccc4)c4)c3

CHEM : 2-Naphthalenecarboxamide, N-(4-chlorophenyl)-3-hydroxy-4- (2-methyl-5

-nitrophenyl)azo -

MOL FOR: C24 H17 CL1 N4 O4

MOL WT : 460.88

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 22 | Aromatic Carbon | 0.2940 | 6.4680

Frag | 1 | -CL [chlorine, aromatic attach] | 0.6445 | 0.6445

Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802

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

Frag | 1 | -NO2 [nitro, aromatic attach] |-0.1823 | -0.1823

Frag | 1 | -C(=O)N [aromatic attach] | 0.1599 | 0.1599

Frag | 1 | -N=N- [Azo] | 0.3541 | 0.3541

Factor| 1 | Ring reaction -> -NO2 with -OH/amino/azo | 0.5777 | 0.5777

Factor| 1 | Ortho-Hydroxy to misc. -C(=O)- correction | 0.7770 | 0.7770

Factor| 1 | Ring reaction -> -OH ortho to Azo | 0.7000**| 0.7000

Const | | Equation Constant | | 0.2290

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

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

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

Log Kow = 8.8780

Conclusions:
The partition coefficient value of the substance N-(4-chlorophenyl)-3-hydroxy-4-[(E)-2-(2-methyl-5-nitrophenyl)diazen-1-yl]naphthalene-2-carboxamide was estimated to be 8.88.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide (CAS no. 6410 -30 -6). The partition coefficient (log Pow) value of the substance N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide was estimated to be 8.88. Based on the estimated value, the substance N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide can be considered to be hydrophobic in nature.

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 substance N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide was estimated to be 8.88. On the basis of this estimated value, the substance N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide can be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
8.88
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 N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide was estimated to be 8.88. On the basis of this estimated value, the substance N-(4 -chlorophenyl)-3 -hydroxy-4 -[(E)-2 -(2 -methyl-5 -nitrophenyl)diazen-1 -yl]naphthalene-2 -carboxamide can be considered to be hydrophobic in nature.