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EC number: 202-534-1 | CAS number: 96-78-6
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:
- 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 5-acetamido-2-aminobenzenesulphonic acid.
- 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: 5-acetamido-2-aminobenzenesulphonic acid
- IUPAC name: 2-amino-5-acetamidobenzene-1-sulfonic acid
- Molecular formula: C8H10N2O4S
- Molecular weight: 230.243 g/mole
- Smiles :O=C(Nc1ccc(N)c(S(=O)(=O)O)c1)C
- Inchl: 1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
- Substance type: Organic
- Physical state: Solid crystal powder (white to yellowish grey) - Key result
- Type:
- log Pow
- Partition coefficient:
- -2.98
- Remarks on result:
- other: other details not available
- Conclusions:
- The estimated logPOW of the test substance 5-acetamido-2-aminobenzenesulphonic acid was -2.98
- Executive summary:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 5-acetamido-2-aminobenzenesulphonic acid (CAS no. 96 -78 -6)
The estimated logPOW of the test substance 5-acetamido-2-aminobenzenesulphonic acid was -2.98. Based on the estimated value, the test substance 5-acetamido-2-aminobenzenesulphonic acid can be considered hydrophillic in nature, which is also supported by the high water solubility of the test substance 5-acetamido-2-amino benzenesulphonic acid
Reference
Description of key information
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance5-acetamido-2-aminobenzenesulphonic acid (CAS no. 96 -78 -6)
The estimated logPOW of the test substance5-acetamido-2-aminobenzenesulphonic acidwas -2.98. Based on the estimated value, the test substance5-acetamido-2-aminobenzenesulphonic acidcan be considered hydrophillic in nature, which is also supported by the high water solubility of the test substance5-acetamido-2-amino benzenesulphonic acid
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -2.98
- at the temperature of:
- 25 °C
Additional information
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance5-acetamido-2-aminobenzenesulphonic acid (CAS no. 96 -78 -6)
The estimated logPOW of the test substance5-acetamido-2-aminobenzenesulphonic acidwas -2.98. Based on the estimated value, the test substance5-acetamido-2-aminobenzenesulphonic acidcan be considered hydrophillic in nature, which is also supported by the high water solubility of the test substance5-acetamido-2-amino benzenesulphonic acid
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