Registration Dossier
Registration Dossier
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EC number: 203-565-3 | CAS number: 108-26-9
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The calculation was using the scientific acceptable software program.
Data source
Reference
- Reference Type:
- other: unpublished calculation
- Title:
- SciFinder – Predicted Property Values
- Bibliographic source:
- SciFinder - Copyright © 2014 American Chemical Society. All Rights Reserved., online query 07.01.2015
Materials and methods
- Principles of method if other than guideline:
- The calculation was using Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2015 ACD/Labs) cited in SciFinder Database
- GLP compliance:
- no
Test material
- Reference substance name:
- 2,4-dihydro-5-methyl-3H-pyrazol-3-one
- EC Number:
- 203-565-3
- EC Name:
- 2,4-dihydro-5-methyl-3H-pyrazol-3-one
- Cas Number:
- 108-26-9
- Molecular formula:
- C4H6N2O
- IUPAC Name:
- 2,4-dihydro-5-methyl-3H-pyrazol-3-one
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- 13.1
- Temp.:
- 25 °C
- Remarks on result:
- other: ±0.40
Applicant's summary and conclusion
- Conclusions:
- The dissociation constant of substance was estimated to be pKa= 13.1 at 25°C
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