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Administrative data

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 EPI suite modeling database

Data source

Reference
Reference Type:
other: authoritative database
Title:
Partition coefficient by EPI (Estimation Programs Interface) Suite
Author:
Sustainability Support Service (Europe) AB – estimated
Year:
2018
Bibliographic source:
Estimation Programs Interface Suite™ United States Environmental Protection Agency, Washington, DC, USA. version 4.11

Materials and methods

Test guideline
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 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride.
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride
EC Number:
249-694-9
EC Name:
2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride
Cas Number:
29556-33-0
Molecular formula:
C22H24N3O2.Cl
IUPAC Name:
2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-1,3-dimethyl-2,3-dihydro-1H-3,1-benzimidazol-1-ium chloride
Test material form:
solid: particulate/powder
Details on test material:
- Name of test material (as cited in study report): 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride
- Molecular formula: C22H24N3O2.Cl
- Molecular weight: 397.904 g/mol
- Smiles notation: c1([n+](c2c(n1C)cccc2)C)c1c(oc2c(c1)ccc(c2)N(CC)CC)=O.[ClH-]
- InChl: 1S/C22H24N3O2.ClH/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;/h7-14H,5-6H2,1-4H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Solid
Specific details on test material used for the study:
- Name of test material (as cited in study report): 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride
- Molecular formula: C22H24N3O2.Cl
- Molecular weight: 397.904 g/mol
- Smiles notation: c1([n+](c2c(n1C)cccc2)C)c1c(oc2c(c1)ccc(c2)N(CC)CC)=O.[ClH-]
- InChl: 1S/C22H24N3O2.ClH/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;/h7-14H,5-6H2,1-4H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Solid

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
1.63
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The LogPow of the test chemical 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride was estimated to be 1.63 dimensionless.

Applicant's summary and conclusion

Conclusions:
The partition coefficient value of the substance 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride was estimated to be 1.63 dimensionless.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride. The partition coefficient (log Pow) value of the substance 2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]-1,3-dimethyl-1H-benzimidazolium chloride was estimated to be 1.63 dimensionless. On the basis of log Pow value it can be concluded that this test chemical is hydrophilic in nature.