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Physical & Chemical properties

Dissociation constant

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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:
2011
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

Constituent 1
Chemical structure
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

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