Registration Dossier
Registration Dossier
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EC number: 202-905-8 | CAS number: 100-97-0
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2009
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- other: calculation
- Title:
- Unnamed
- Year:
- 2 009
- Report date:
- 2009
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- calculation by using SPARC Performance Automated Reasoning in Chemistry (V 4.2)
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Methenamine
- EC Number:
- 202-905-8
- EC Name:
- Methenamine
- Cas Number:
- 100-97-0
- Molecular formula:
- C6H12N4
- IUPAC Name:
- 1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decane
- Test material form:
- solid: crystalline
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- 8.58
- Temp.:
- 20 °C
Any other information on results incl. tables
no remarks
Applicant's summary and conclusion
- Conclusions:
- By using SPARC Performance Automated Reasoning in Chemistry (V 4.2) the dissociation constant of methenamine was calculated to pKa = 8.58.
- Executive summary:
By using SPARC Performance Automated Reasoning in Chemistry (V 4.2) the dissociation constant of methenamine was calculated to pKa = 8.58.
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