Registration Dossier
Registration Dossier
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EC number: 911-905-3 | CAS number: -
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- migrated information: read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: accepted calculation method
Data source
Reference
- Reference Type:
- secondary source
- Title:
- Estimation of pKa
- Author:
- BASF SE
- Year:
- 2 011
- Bibliographic source:
- ibmlc2.chem.uga.edu/sparc, online query 03 Feb 2011
Materials and methods
Test guideline
- Guideline:
- other: calculation method
- Principles of method if other than guideline:
- SPARC: September 2009 release w4.5
- GLP compliance:
- no
Test material
- Reference substance name:
- 1,8-diazabicyclo[5.4.0]undec-7-ene
- EC Number:
- 229-713-7
- EC Name:
- 1,8-diazabicyclo[5.4.0]undec-7-ene
- Cas Number:
- 6674-22-2
- Molecular formula:
- C9H16N2
- IUPAC Name:
- 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
- Details on test material:
- - Name of test material (as cited in study report): 1,8-Diazabicyclo(5,4,0)undecen-7
- Analytical purity: pure
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- pKa:
- 12.95
- Temp.:
- 25 °C
- Remarks on result:
- other: expressed as the acidity of the conjugate acid
Applicant's summary and conclusion
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