Registration Dossier
Registration Dossier
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EC number: 264-840-1 | CAS number: 64354-92-3
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 013
- Report date:
- 2013
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The pKa of the test substance 3-(isodecyloxy)propionitrile was estimated from the molecular structure using commercially available software and literature values. An experimental determination of the pKa value is not possible due to the low solubility.
- GLP compliance:
- no
Test material
- Reference substance name:
- 3-(isodecyloxy)propiononitrile
- EC Number:
- 264-840-1
- EC Name:
- 3-(isodecyloxy)propiononitrile
- Cas Number:
- 64354-92-3
- Molecular formula:
- C13H25NO
- IUPAC Name:
- 3-(decylalkyl-(branched)oxy)-propiononitrile
Constituent 1
Results and discussion
- Dissociating properties:
- no
Dissociation constant
- pKa:
- ca. 25
- Temp.:
- 25 °C
Any other information on results incl. tables
The pKa is outside the range that can be calculated with the I-Lab 2.0 algorithm. In the literature the pKa for the a protons of typical nitriles is quoted as about 25. This value is taken as the best estimate for 3-(isodecyloxy)propionitrile.
Applicant's summary and conclusion
- Conclusions:
- The pKa is approximately 25 at 25 °C.
- Executive summary:
The pKa is approximately 25 at 25 °C.
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