Registration Dossier
Registration Dossier
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EC number: 215-385-2 | CAS number: 1324-76-1
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: estimation by calculation
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 112 (Dissociation Constants in Water)
- GLP compliance:
- no
Test material
- Reference substance name:
- [[4-[[4-(anilino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]benzenesulphonic acid
- EC Number:
- 215-385-2
- EC Name:
- [[4-[[4-(anilino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]benzenesulphonic acid
- Cas Number:
- 1324-76-1
- Molecular formula:
- C37H29N3O3S
- IUPAC Name:
- [[4-[[4-(anilino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]benzenesulphonic acid
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 5.56
- Remarks on result:
- other: tri-substituted amine, error at 0.2.
- No.:
- #2
- pKa:
- -0.12
- Remarks on result:
- other: error at 0.4
- No.:
- #3
- pKa:
- -0.024
- Remarks on result:
- other: error at 0.5
- No.:
- #4
- pKa:
- -2.1
- Remarks on result:
- other: error at 0.5
Any other information on results incl. tables
Only the pKa value for dissociation atom (N) indicates a dissociation constant within the environmentally relevant pH range of 5 -9. The other three pKa's are not regarded as significant.
The structure of the test substance would mean that the positive charge required for the dissociation (N to NH+) to occur would be delocallised across the molecule.
Applicant's summary and conclusion
- Conclusions:
- pKa: 5.56(+/-)0.2 via calculation
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