Registration Dossier
Registration Dossier
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EC number: 276-432-0 | CAS number: 72162-46-0
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 N-[3-(isodecyloxy)propyl]propane-1,3-diamine 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:
- N-[3-(isodecyloxy)propyl]propane-1,3-diamine
- EC Number:
- 276-432-0
- EC Name:
- N-[3-(isodecyloxy)propyl]propane-1,3-diamine
- Cas Number:
- 72162-46-0
- Molecular formula:
- C16H36N2O
- IUPAC Name:
- (3-aminopropyl)({3-[(2-methylnonyl)oxy]propyl})amine
Constituent 1
Results and discussion
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- ca. 10.19
- Temp.:
- 25 °C
- Remarks on result:
- other: (B + H+ ⇌ BH+)
- No.:
- #2
- pKa:
- ca. 8.5
- Temp.:
- 25 °C
- Remarks on result:
- other: (BH+ + H+ ⇌ BH2++)
Any other information on results incl. tables
The branched C10 alkyl chain is a mixture of several components. Two typical structures were considered. They gave identical results of pKa1 = 10.19 ± 0.10 and pKa2 = 8.50 ± 0.19 at 25 °C and zero ionic strength.
Applicant's summary and conclusion
- Conclusions:
- The pKa values of N-[3-(isodecyloxy)propyl]propane-1,3-diamine at 25 °C are:
pKa1 (B + H+ ⇌ BH+) : 10.19 ± 0.10
pKa2 (BH+ + H+ ⇌ BH2++) : 8.50 ± 0.19
where B the neutral molecule. - Executive summary:
The pKa values of N-[3-(isodecyloxy)propyl]propane-1,3-diamine at 25 °C are:
pKa1 (B + H+ ⇌ BH+) : 10.19 ± 0.10
pKa2 (BH+ + H+ ⇌ BH2++) : 8.50 ± 0.19
where B the neutral molecule.
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