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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Dissociation constant

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method: SPARC online calculator
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: estimated by calculation
Principles of method if other than guideline:
Calculation based on SPARC online calculator http://ibmlc2.chem.uga.edu/sparc/, University of Georgia, USA.
GLP compliance:
no
Remarks:
calculation
Dissociating properties:
yes
No.:
#1
pKa:
5.8
Temp.:
20 °C
Remarks on result:
other: Dissociation from N+ to N.
No.:
#2
pKa:
15.45
Temp.:
20 °C
Remarks on result:
other: Dissociaton from O to O-.

The Dissociation constant (pKa) was calculated for the C13 specification of Atmer 163: 5.81 (N+ to N) - 15.45 (O to O-) at 20 °C.

The Dissociation constant (pKa) was calculated for the C15 specification of Atmer 163: 5.80 (N+ to N) - 15.45 (O to O-) at 20 °C.

Description of key information

pKa 1: 5.8 at 20 °C
pKa 2: 15.45 at 20 °C
(SPARC calculation, 2010)

Key value for chemical safety assessment

Additional information