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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

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: refer principle below
Principles of method if other than guideline:
To estimate octanol water partition coefficent of test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224-98-5)
GLP compliance:
not specified
Type of method:
other: estimated
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (as cited in study report):C.I.Pigment red 81
- IUPAC name : Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate
- Molecular formula : C28H3N2O3.x-Unspecified
- Molecular weight: 443.5639 g/mol
- Smiles :CCNc1cc2c(cc1C)c(c3cc(c(cc3[o+]2)NCC)C)c4ccccc4C(=O)OCC
- InChI : 1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16, 29-30H,6-8H2,1-5H3/q+1
- Substance type:Organic
- Physical state:Solid powder (dark pink)
Key result
Type:
log Pow
Partition coefficient:
7.436
Temp.:
25 °C
Remarks on result:
other: other details not available
Conclusions:
The octanol water partition coefficent (log Pow) of chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphatewas estimated to be 7.4364 at temperature 25 oC.
Executive summary:

The octanol water partition coefficent (log Pow) of chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224 -98 -5) was estimated to be 7.4364 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical 1-(bromomethyl)-3-methylbenzene is considered as hydrophobic in nature.

Description of key information

The octanol water partition coefficent (log Pow) of chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate(CAS no. 12224 -98 -5) was estimated to be 7.4364 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical 1-(bromomethyl)-3-methylbenzene is considered as hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
7.436
at the temperature of:
25 °C

Additional information

The octanol water partition coefficent (log Pow) of chemicalXanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate(CAS no. 12224 -98 -5) was estimated to be 7.4364 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical 1-(bromomethyl)-3-methylbenzene is considered as hydrophobic in nature.