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EC number: 695-748-3 | CAS number: 65286-55-7
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Study period:
- 2019-07-01
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation based on chemical structure
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 8.23
- Remarks on result:
- other: Temperature not reported but assumed to be room temperature
- No.:
- #2
- pKa:
- 8.75
- Remarks on result:
- other: Temperature not reported but assumed to be room temperature
- No.:
- #3
- pKa:
- 9.25
- Remarks on result:
- other: Temperature not reported but assumed to be room temperature
- Conclusions:
- The pKa values of the substance were calculated to be 8.23, 8.75 and 9.25.
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- From 2014-12-12 to 2015-05-09
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation based on chemical structure
- GLP compliance:
- yes (incl. QA statement)
- Specific details on test material used for the study:
- - Appearance/Physical State: pale yellow liquid
- Batch: PFW-120356
- Purity: not supplied
- Expiry date: not supplied
- Storage conditions: room temperature in the dark - Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 9.18
- Remarks on result:
- other: Temperature not reported but assumed to be room temperature
- No.:
- #2
- pKa:
- 8.57
- Remarks on result:
- other: Temperature not reported but assumed to be room temperature
- No.:
- #3
- pKa:
- 7.33
- Remarks on result:
- other: Temperature not reported but assumed to be room temperature
- Conclusions:
- The pKa values of the substance were calculated to be 9.18, 8.57 and 7.33.
Referenceopen allclose all
Strongest basic pKa is 9.25
The strongest basic pKa is 9.18.
Description of key information
Dissociation constant predictions were obtained using the ACD/I-Lab Web Service (Harlan, 2015). For the three amine groups, the pKa values generated were 9.18, 8.57 and 7.33. The strongest basic pKa (9.18) was chosen as key value.
Key value for chemical safety assessment
- pKa at 20°C:
- 9.18
Additional information
As supporting information, the dissociation constants were predicted using the Chemicalize - Instant Cheminformatics Solutions tool (Chemicalize, 2019).
For the three amine groups, the pKa values generated were 8.23, 8.75 and 9.25 which are in line with the key values.
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