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EC number: 412-570-1
CAS number: 119462-56-5
1. Defined endpoint: Dissociation constant (pKa) in water
2. Unambiguous algorithm: For
1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene the following
fragment descriptors (parent compound) were identified as reaction
centres: R-NH+-R and R-NH+-C=O
3. Applicable domain: The identified reaction centers have been
found as fragments in the Internal Reaction Centers Database with
experimental equations. The substance only contains 40 atoms, which is
much less than the limit of ACD/pKa DB of 255.
The substance only contains two ionization centres with one fragment for
each. The substance does not contain the atoms, what are not accepted by
ACD/pKa DB. The fragment that occurs in the structure of 1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene
applied by the program is verified by the user. The rules applied for
the substance appears appropriate. An individual uncertainty for the
investigated substance is not available.
4. Statistical characteristics: Each calculation from ACD/pKa DB
is provided with its 95 % confidence interval and, when available,
literature references with experimental results. The accuracy of
calculations for simple structures is usually better than ± 0.2 pKa
units (for complex structures it is better than ± 0.5 pKa units).
5. Mechanistic interpretation: The mechanistic basis of the model
is the linear free energy relationship (LFER), which is an empirical
correlation between the standard free energies of reaction or activation
for two series of reactions, both subjected to the same variations in
reactant structures or reaction conditions. As applied to the estimation
of acid dissociation constants, the LFER is basically a
6. Adequacy of prediction: The result for
1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene falls within the
applicability domain described above and the estimation rulesapplied for
the substance appears appropriate. Therefore the predicted value can be
considered reliable yielding a useful result for further assessment.
The dissociation constants of
1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene were estimated by
ACD/pKa DB included in ACD/Precepta 14.0.0 (Build 2254). According to
the estimated results, this substance presents mainly as non-ionic
form under environmentally relevant pH 5 - 9.
The dissociation constants for 1,3-bis(3-methyl-2,5-dioxo-1H-pyrrolinylmethyl)benzene are estimated to be pKa1 of -2.7 (Atom number: 10) and pKa2 of -2.0 (Atom number: 8).
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