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EC number: 229-043-5 | CAS number: 6407-78-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one.
- 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): 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
- Common name: Solvent Yellow 18
- Molecular formula: C18H18N4O
- Molecular weight: 306.367 g/mol
- Smiles notation: O=C1N(N=C(C)[C@@H]1\N=N\c1c(cc(cc1)C)C)c1ccccc1
- InChl: 1S/C18H18N4O/c1-12-9-10-16(13(2)11-12)19-20-17-14(3)21-22(18(17)23)15-7-5-4-6-8-15/h4-11,17H,1-3H3/b20-19+
- Substance type: Organic
- Physical state: Solid - Key result
- Type:
- log Pow
- Partition coefficient:
- 5.645
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Details on results:
- The LogPow of the test chemical 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one was estimated to be 5.65.
- Conclusions:
- The partition coefficient value of the substance 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one was estimated to be 5.65.
- Executive summary:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one (CAS no. 6407 -78 -9). The partition coefficient (log Pow) value of the substance 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one was estimated to be 5.65. Based on the estimated value, the test substance 4-[(E)-2-(2,4-dimethylphenyl)diazen-1-yl]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one can be considered to be hydrophobic in nature.
Reference
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 5.65
SMILES : O=C(N(N=C1C)c(cccc2)c2)C1N=Nc(c(cc(c3)C)C)c3
CHEM : 3H-Pyrazol-3-one, 4- (2,4-dimethylphenyl)azo -2,4-dihydro-5-methyl-2-
phenyl-
MOL FOR: C18 H18 N4 O1
MOL WT : 306.37
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280
Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Frag | 1 | -N=N- [Azo] | 0.3541 | 0.3541
Frag | 1 | -N=C [aliphatic attach] |-0.0010 | -0.0010
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 5.6451
Description of key information
Based on the available data from modeling databases using the KOWWIN V1.68 programme, octanol water partition coefficient (log Pow) value of the test substance 4 -[(E)-2 -(2,4 -dimethylphenyl)diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5 -one was estimated to be 5.65. Thus, on the basis of logPow value, chemical 4 -[(E)-2 -(2,4 -dimethylphenyl) diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5 -one can be considered to be hydrophobic in nature.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.65
- at the temperature of:
- 25 °C
Additional information
Based on the available data from modeling databases using the KOWWIN V1.68 programme, octanol water partition coefficient (log Pow) value of the test substance 4 -[(E)-2 -(2,4 -dimethylphenyl)diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5 -one was estimated to be 5.65. Thus, on the basis of logPow value, chemical 4 -[(E)-2 -(2,4 -dimethylphenyl) diazen-1 -yl]-3 -methyl-1 -phenyl-4,5 -dihydro-1H-pyrazol-5 -one can be considered to be hydrophobic in nature.
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