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EC number: 202-414-9 | CAS number: 95-38-5
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- commercial software
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- 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
- Specific details on test material used for the study:
- - CAS number: 95-38-5
- SMILES code: OCCN1C(=NCC1)CCCCCCCC=CCCCCCCCC - Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 12.33
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 3 (max. fraction = 1.00) to species 2 (max. fraction = 0.768) and species 1 (max. fraction = 0.211). Further details on the result can be found under 'Any other information on results incl. tables'
- Remarks:
- The substance is (not) within the applicability domain of the model.
- Conclusions:
- The dissociation constant of the substance was calculated to be pKa= 12.33 at 25°C.
Reference
SPARC has estimated 3 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 |
0 |
Species 2 |
0 |
0 |
0 |
Species 3 |
1 |
1 |
1 |
Description of key information
Calculated pKa= 12.3 at 25°C
Key value for chemical safety assessment
Additional information
The dissociation constant study does not need to be performed as the substance is not soluble in water.
Since the structure of the test substance contains one ionisable OH-group therefore the dissociation constant was calculated using the commercial software program SPARC.
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