Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 286-282-8 | CAS number: 85203-90-3
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 EPI Suite
- Qualifier:
- equivalent or similar 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 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated.
- 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 (as cited in study report): 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl) azo] phenyl] azo]-, ar-styrenated- IUPAC name: 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl) azo] phenyl] azo]-, ar-styrenated- Molecular formula: C40H36N4O1 - Molecular wt. : 588.76 g/mole- smiles : Cc1ccccc1N=Nc2ccc(c(C)c2)N=Nc3c4ccc(C(C)c5ccccc5)cc4cc(C(C)c6ccccc6)c3O- Substance type: Organic- Physical state: red liquid
- Key result
- Type:
- log Pow
- Partition coefficient:
- 13.033
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Details on results:
- The LogPow of the test chemical disodium 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated was estimated to be 13.0334.
- Conclusions:
- The estimated logPOW of the test substance 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated was 13.0334.
- Executive summary:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated (CAS no. 85203 -90 -3). The estimated logPOW of the test substance 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated was 13.0334. Based on the estimated value, the test substance 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated can be considered hydrophobic in nature.
Reference
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 13.03
SMILES : Cc1ccccc1N=Nc2ccc(c(C)c2)N=Nc3c4ccc(C(C)c5ccccc5)cc4cc(C(C)c6ccccc6)c
3O
CHEM : 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, arstyrenated
MOL FOR: C40 H36 N4 O1
MOL WT : 588.76
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 34 | Aromatic Carbon | 0.2940 | 9.9960
Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802
Frag | 2 | -N=N- [Azo] | 0.3541 | 0.7082
Factor| 2 | >C< (aliphatic), 2 phenyl attach correc |-0.5158 | -1.0316
Factor| 1 | Ring reaction -> -OH ortho to Azo | 0.7000**| 0.7000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
Log Kow = 13.0334
Description of key information
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated (CAS no. 85203 -90 -3). The estimated logPOW of the test substance 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated was 13.0334. Based on the estimated value, the test substance 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated can be considered hydrophobic in nature.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 13.003
- at the temperature of:
- 25 °C
Additional information
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated (CAS no. 85203 -90 -3). The estimated logPOW of the test substance 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated was 13.0334. Based on the estimated value, the test substance 2-Naphthalenol, 1-[[2-methyl-4-[(2-methylphenyl)azo]phenyl]azo]-, ar-styrenated can be considered hydrophobic in nature.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
