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EC number: 280-734-8 | CAS number: 83763-48-8
Dissociation constant
Administrative data
Link to relevant study record(s)
Description of key information
The pKa-values of (3-Ammonio-4-methoxyphenyl)(2-hydroxyethyl)ammonium sulphate were predicted to be 15.57 for R-CH2-0H (acidic), 5.41 for R-C6H4-NH3+ (basic), 3.20 for R(Ar)-NH-R (basic) and -4.04 for R-CH2-0H (basic) determined by PALLAS v3.1.1.2 (COMPUDRUG CHEMISTRY LTD.) software.
Key value for chemical safety assessment
Additional information
The prediction of the pKa-value of (3 -Ammonio-4 -methoxyphenyl)(2 -hydroxyethyl) ammonium sulphate was performed with the PALLAS software (COMPUDRUG CHEMISTRY LTD).
The prediction was performed with the neutral (non protonated or deprotonated) form of the test substance structure.
For the test substance structure 4 pKa-values were predicted, one acidic and three basic, corresponding with the functional groups of the test substance.
The pKa-values of (3-Ammonio-4-methoxyphenyl)(2-hydroxyethyl)ammonium sulphate were predicted to be 15.57 for R-CH2-0H (acidic), 5.41 for R-C6H4-NH3+ (basic), 3.20 for R(Ar)-NH-R (basic) and -4.04 for R-CH2-0H (basic) determined by PALLAS v3.1.1.2 (COMPUDRUG CHEMISTRY LTD.) software.
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