Registration Dossier
Registration Dossier
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EC number: 941-154-7 | CAS number: -
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- October 2013
- Reliability:
- 2 (reliable with restrictions)
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The aqueous pKa of the given structure, has been carried out by means of SPARC® software-release w4.6.1691-s4.6.1687
- Specific details on test material used for the study:
- Working SMILES String
OS(=O)(=O)c1ccc(cc1)C(CC)CCCCCCCCCCCC - Dissociating properties:
- yes
- pKa:
- 0.57
- Temp.:
- 25 °C
- Executive summary:
The value of pKa has been estimated= 0.57 at 25°C calculated on the isomer 4-[Pentadecan-(3)-yl] benzenesulfonic acid.
Reference
Mechanistic Output for the Microscopic pKa
Subs are shown as SubType:[SubAnchorAtom]
Effect / Sub |
methyl:[C11] |
whole |
total |
RESONANCE |
|
-0.38 |
-0.38 |
SIGMA |
|
|
0.00 |
FIELD |
|
|
0.00 |
PI_INDUCTION |
-0.01 |
|
-0.01 |
TOTAL_PERTURBATION |
|
|
-0.39 |
REFERENCE |
|
|
0.18 |
CALCULATED_PKA |
|
|
0.57 |
Description of key information
A value of pKa=0.57 has been estimated by calculation
Key value for chemical safety assessment
- pKa at 20°C:
- 0.57
Additional information
The pKa estimation has been done on the structure of one of the possible isomers: 4-[Pentadecan-(3)-yl] benzenesulfonic acid by SPARC software.
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