Registration Dossier
Registration Dossier
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EC number: 682-872-8 | CAS number: 957787-76-7
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Study period:
- n.a.
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted model calculation
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- pKa values are calculated from the molecular structure at different pH values.
Details can be found under ACE acidity and basicity calculator
http://aceorganic.pearsoncmg.com/epoch-plugin/public/welcome.html - GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- ca. 10.57
- Remarks on result:
- other: calculated for pKa1.
- No.:
- #2
- pKa:
- ca. 11.17
- Remarks on result:
- other: pKa2 estimated by model calculation
- Conclusions:
- The calculated pKa values for the two NH-groups of 10.57 and 11.17 and the respective curves at different pH-values indicate that both N-atoms are protonated at physiological and environmental pH-levels between 5 and 8.6.
- Executive summary:
The calculated pKa values for the two NH-groups of 10.57 and 11.17 and the respective curves at different pH-values indicate that both N-atoms are protonated at physiological and environmental pH-levels between 5 and 8.6.
Reference
Description of key information
The calculated pKa values for the two NH-groups of 10.57 and 11.17 and the respective curves at different pH-values indicate that both N-atoms are protonated at physiological and environmental pH-levels between 5 and 8.6.
Key value for chemical safety assessment
Additional information
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