Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 229-942-2 | CAS number: 6850-63-1
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:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically accepted calculation method.
Data source
Referenceopen allclose all
- Reference Type:
- other: SPARC calculation
- Title:
- Unnamed
- Year:
- 2 016
- Report date:
- 2016
- Reference Type:
- publication
- Title:
- Estimation of Chemical Reactivity Parameters and Physical Properties of Organic Molecules Using SPARC (Book Chapter)
- Author:
- L. A. Carreira, S. Hilal and S. W. Karickhoff
- Year:
- 1 994
- Bibliographic source:
- Theoretical and Computational Chemistry, Quantitative Treatment of Solute/Solvent Interactions, Eds. P. Politzer and J. S. Murray, Elsevier Publishers
- Reference Type:
- publication
- Title:
- A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of more than 4300 Ionization pKa's
- Author:
- S. Hilal, S. W. Karickhoff and L. A. Carreira
- Year:
- 1 995
- Bibliographic source:
- Quant. Struc. Act. Rel., 14, 348
Materials and methods
- Principles of method if other than guideline:
- Calculation of pKa with SPARC, On‐Line Calculator (http://archemcalc.com/sparc‐web/calc)
- GLP compliance:
- no
Test material
- Reference substance name:
- 2,6-dimethylcyclohexylamine
- EC Number:
- 229-942-2
- EC Name:
- 2,6-dimethylcyclohexylamine
- Cas Number:
- 6850-63-1
- Molecular formula:
- C8H17N
- IUPAC Name:
- 2,6-dimethylcyclohexan-1-amine
- Details on test material:
- - Name of test material (as cited in study report): 2,6-dimethylcyclohexylamine
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- 10.38
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 2 (charged; max. fraction = 1.00) to species 1 (uncharged; max. fraction = 1.00). Further details on the result can be found under "Any other information on results incl. tables"
Any other information on results incl. tables
SPARC has estimated 2 species for the present compound. Under environmental conditions (pH 4 to 9) the distribution of the single species is as follows:
|
fraction [%] |
||
pH 4 |
pH 7 |
pH 9 |
|
Species 1 |
0 |
0 % |
4 % |
Species 2 |
100 % |
100 % |
96 % |
(for details see 'Overall remarks, attachments - Attached background material')
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
