Registration Dossier
Registration Dossier
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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
