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EC number: 204-327-1
CAS number: 119-47-1
1. Defined endpoint: Dissociation constant (pKa) in water
2. Unambiguous algorithm: For
6.6`-Di-tert.-butyl-2.2`-methylenedi-p-cresol the following fragment
descriptors (parent compound) were identified as reaction centres: HO-Cring-R
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 57 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
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
6.6`-Di-tert.-butyl-2.2`-methylenedi-p-cresol 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
6.6`-Di-tert.-butyl-2.2`-methylenedi-p-cresol were estimated by ACD/pKa
DB included in ACD/Percepta 14.0.0 (Build 2254) and showed a pKa1 of
11.3 (Atom number: 17) and pKa2 of 12.0 (Atom number: 16). According to
the estimated results, this substance presents mainly as
ionic form under environmentally relevant pH 5 - 9.
By using SPARC Performance Automated
Reasoning in Chemistry (V 4.5) the dissociation constant pKa of
DBMC/Vulkanox was calculated to be 11.55. In accordance to the REACH
Guidance on information requirements and chemical safety assessment,
Chapter R.7.1.17, the pKa value is > 10, thus DBMC does not tend to
dissociate in water under normal environmental conditions.
The dissociation constants for 6.6`-Di-tert.-butyl-2.2`-methylenedi-p-cresol were estimated to be pKa1 of 11.3 (Atom number: 17) and pKa2 of 12.0 (Atom number: 16).
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