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Physical & Chemical properties

Dissociation constant

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Reference
Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
1996
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Principles of method if other than guideline:
estimated according to D.D.Perrin et al, pKa Prediction for Organic Acids and Bases, Chapman & Hall 1981
GLP compliance:
yes
Dissociating properties:
yes
No.:
#1
pKa:
6.3
Temp.:
25 °C
Remarks on result:
other: basic, aliphatic tertiary amine
No.:
#2
pKa:
1.6
Temp.:
25 °C
Remarks on result:
other: basic, aromatic tertiary amine in Morpholino ring

The test compound is extremely little soluble in water. Thus an experimental determination of the dissociation constants is not possible.

Conclusions:
The dissociation constant of test substance was calculated to be pKa1= 6.3 and pKa2= 1.6 at 25°C
Executive summary:

In this study conducted to generally accepted scientific standards conducted with GLP certification, the dissociation constants of the test material (EC 404-363-3) were calculated to be pKa1= 6.3 and pKa2= 1.6 at 25°C

Description of key information

Calculation conducted to generally recognised scientific standards

Key value for chemical safety assessment

pKa at 20°C:
6.3

Additional information

The test compound is extremely little soluble in water. Thus an experimental determination of the dissociation constants is not possible.

The estimation was according to D.D.Perrin et al, pKa Prediction for Organic Acids and Bases, Chapman & Hall 1981. The test compound has the following dissociable functional group and the pKa values was calculated to be:

- one aliphatic tertiary amine: pKa1= 6.3

- one aromatic tertiary amine: pKa2= 1.6

pKa1= 6.3 at 25°C (of aliphatic tertiary amine)

pKa2= 1.6 at 25°C  (of aromatic tertiary amine)

(calculated)