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EC number: 233-418-9 | CAS number: 10149-98-1
Surface tension
Administrative data
Link to relevant study record(s)
- Endpoint:
- surface tension
- 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:
- Estimated data from ACD Labs.
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- ACD/I-Lab accepts smiles of 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid and estimated data for surface tension using v12.1.0.50375.
- GLP compliance:
- not specified
- Type of method:
- other: Estimated data
- Specific details on test material used for the study:
- - Name of test material : 4,5-dihydro-5-oxo-4-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1-(4-sulphophenyl)-1H-pyrazole-3-carboxylic acid
- Molecular formula : C18H16N4O12S3
- Molecular weight : 576.538 g/mol
- Smiles notation : O=C(O)C1=NN(C(=O)[C@@H]1\N=N\c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)c1ccc(S(=O)(=O)O)cc1
- InChl : 1S/C18H16N4O12S3/c23-17-15(16(18(24)25)21-22(17)12-3-7-14(8-4-12)36(28,29)30)20-19-11-1-5-13(6-2-11)35(26,27)10-9-34-37(31,32)33/h1-8,15H,9-10H2,(H,24,25)(H,28,29,30)(H,31,32,33)/b20-19+
- Substance type: Organic
- Physical state: Solid - Key result
- Surface tension:
- 0.09 N/m
- Remarks on result:
- other: no other details available
- Conclusions:
- Based on the data from ACD labs, surface tension for 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was predicted to be 0.0896 N/m.
- Executive summary:
Based on the data from ACD labs, surface tension for 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was predicted to be 0.0896 N/m.
Reference
Description of key information
Based on the data from ACD labs, surface tension for 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was predicted to be 0.0896 N/m.
Key value for chemical safety assessment
- Surface tension:
- 0.09
Additional information
Based on the data from ACD labs, surface tension for 4,5 -dihydro-5 -oxo-4 -[[4 -[[2 -(sulphooxy)ethyl]sulphonyl]phenyl]azo]-1 -(4 -sulphophenyl)-1H-pyrazole-3 -carboxylic acid was predicted to be 0.0896 N/m.
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