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EC number: 203-710-0 | CAS number: 109-83-1
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Estimated by calculation
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Peer reviewed database
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Guideline:
- other: Calculation
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 9.95
- Temp.:
- 20 °C
- Conclusions:
- pK = 9.95 at 20°C
- Executive summary:
pK = 9.95 at 20°C
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: peer reviewed data base
- Principles of method if other than guideline:
- experimental result
- GLP compliance:
- not specified
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- >= 9.83 - <= 10.18
- Remarks on result:
- other: actual temperature not indicated
- Conclusions:
- pKa = 9.83-10.18
- Executive summary:
pKa = 9.83-10.18
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Justification for type of information:
- 1. SOFTWARE
SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc)
2. MODEL (incl. version number)
SPARC On-Line Calculator
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the dissociation constant for ionization in water (pKa); information on the dissociation constant are required for substances manufactured or supplied in quantities of 100 t/y or more (see also attached QMRF).
- See attached QPRF for reliability assessment. - 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
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 10.25
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 2 to species 1. Further details on the result can be found under "Any other information on results incl. tables"
- Conclusions:
- The macroscopic pKa for transition from species 2 to species 1 is 10.25 at 25°C.
- Executive summary:
The macroscopic pKa was calculated using SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc).
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
(OCCNC)
0.000
0.001
0.053
Species 2
(OCC[N+]C)
1.000
0.999
0.947
The macroscopic pKa for transition from species 2 to species 1 is 10.25 at 25°C (for details see attached QPRF).
Referenceopen allclose all
RS-Freetext:
window of 2 quotes
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 (OCCNC) |
0.000 |
0.001 |
0.053 |
Species 2 (OCC[N+]C) |
1.000 |
0.999 |
0.947 |
(for details see attached QPRF)
Description of key information
Dissociation constant (pKa): 9.95 at 20°C.
Key value for chemical safety assessment
- pKa at 20°C:
- 9.95
Additional information
The key value is taken from the peer-reviewed database HSDB. This result is confirmed by the range given from Beilstein. A calculation by an online SPARC calculator resulted in pKa of 10.25 that confirms the value from HSDB as well.
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.
