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Physical & Chemical properties

Dissociation constant

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Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The pka of the test material has been predicted using Pallas.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
publication
Title:
Pallas
Author:
CompuDrug Chemistry Ltd.
Year:
1994
Bibliographic source:
Version 3.6.2.1, Copyright (c) 1994, 2006
Report date:
2012

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSAR's R.6 May/July 2008
Principles of method if other than guideline:
The dissociation constants (pKa’s) of the substance 3,5-Dimethylpyrazole were estimated using the pKalc function of the PALLAS estimation software program (CompuDrug, version 3.6.2.1).
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
3,5-dimethylpyrazole
EC Number:
200-657-5
EC Name:
3,5-dimethylpyrazole
Cas Number:
67-51-6
Molecular formula:
C5H8N2
IUPAC Name:
3,5-dimethyl-1H-pyrazole
Test material form:
not specified
Details on test material:
- Name of test material: 3,5-Dimethylpyrazole

Results and discussion

Dissociating properties:
not determined
Dissociation constant
pKa:
4.17
Remarks on result:
other: no value for temperature available

Applicant's summary and conclusion

Conclusions:
The dissociation constant of the test material was predicted to be pKa 4.17, according to PALLAS version 3.6.2.1.
Executive summary:

The dissociation constant of the test material was predicted to be pKa 4.17, according to PALLAS version 3.6.2.1.