Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 454-190-9 | CAS number: 324763-51-1
Dissociation constant
Some information in this page has been claimed confidential.
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Data source
Referenceopen allclose all
- Reference Type:
- other: SPARC calculation
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
- Reference Type:
- publication
- Title:
- Unnamed
- Year:
- 1 994
- Reference Type:
- publication
- Title:
- Unnamed
- Year:
- 1 995
- Reference Type:
- grey literature
- Title:
- Unnamed
- Year:
- 2 003
- Report date:
- 2003
Materials and methods
- Principles of method if other than guideline:
- Calculation of the macroscopic pKa using SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc)
- GLP compliance:
- no
Test material
Constituent 1
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Propanamide, 3-amino-2,2-dimethyl-
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- -0.15
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 2 (max. fraction = 0.21) and species 5 (max. fraction = 0.32) to species 6 (max. fraction = 0.99). Further details on the result can be found under "Any other information on results incl. tables"
- No.:
- #2
- pKa:
- 8.94
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 6 (max. fraction = 0.99) to species 1 (max. fraction = 0.83) and species 4 (max. fraction = 0.17). 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 6 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 |
0.9 |
44.3 |
Species 2 |
0 |
0 |
0 |
Species 3 |
0 |
0 |
0 |
Species 4 |
0 |
0.2 |
9.2 |
Species 5 |
0 |
0 |
0 |
Species 6 |
99.1 |
98 |
46.1 |
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.
