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EC number: -
CAS number: -
calculation has been run by SPARK On-line calculator :
implementations (selected references):
reference:Hilal, Said, S. W. Karickhoff and L. A. Carreira,
Rigorous Test for SPARC's Chemical Reactivity Models: Estimation
Than 4300 Ionization pKa's," Quant.
Struc. Act. Rel., 14, 348 1995.
Predictions of the dissociation constant are made by SPARC and ACD Tox Suite 2.95. .pKa values are 10.6, 10.3, 10.3 and 10.2 ( according to SPARC). pKa values are 11.7, 10.0, 8.9 and 7 (according to ACD Tox Suite 2.95). These values were compared to literature values of the corresponding diamine and are in the same range.(10.6 and 8.6).
It is very hard to distinguish
the different dissociations constants, pKa, in i.e titration ( OECD
Guideline 112) because they will all enter in the same peak. Therefore a
prediction was done by SPARC and ACD Tox Suite 2.95. These values were
compared to literature values.
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