Registration Dossier
Registration Dossier
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EC number: 919-218-0 | CAS number: 72162-47-1
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-({3-[(2-methylnonyl)oxy]propyl}amino)propanenitrile
- EC Number:
- 919-218-0
- Cas Number:
- 72162-47-1
- Molecular formula:
- C16H32N2O
- IUPAC Name:
- 3-({3-[(2-methylnonyl)oxy]propyl}amino)propanenitrile
Constituent 1
Results and discussion
Dissociation constant
- No.:
- #1
- pKa:
- > 7.99 - < 8.37
- Temp.:
- 25 °C
Any other information on results incl. tables
The calculation gave a pKa = 8.18 ± 0.19 at 25°C and zero ionic strength. The effects of alkyl chain branching on the pKa are assumed to be negligible
Applicant's summary and conclusion
- Conclusions:
- The pKa is 8.18 ± 0.19 at 25 °C.
- Executive summary:
The pKa is 8.18 ± 0.19 at 25 °C.
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