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EC number: 211-989-5
CAS number: 732-26-3
The PALLAS pKa prediction for the test material demonstrates that the compound possesses an acidic group with a pKa of 12.62.
The prediction provided to address this endpoint was awarded a
reliability score of 2 in accordance with the criteria of Klimisch et
The pKa of the test material was estimated using the pKalc function of
the PALLAS estimation software program (CompuDrug, version 220.127.116.11).
The software program pKalc predicts the pKa values of compounds, based
on a calculation which assumes that substituents produce free energy
changes that are to a large extent additive.
At a constant temperature the pKa of a molecule is linearly related to
the free energy change for the reaction of ionisation of a proton.
The insertion of a substituent leads to a corresponding change in free
energy and therefore, a change in pKa. If these changes are small, they
are found to be additive. This observation is the basis of the Hammett
and Taft equations, which are widely used for pKa prediction.
The PALLAS pKa prediction for the test material demonstrates that the
compound possesses an acidic group with a pKa of 12.62.
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