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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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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Endpoint:
dissociation constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Peer reviewed database
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Guideline:
other: Calculation
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
9.95
Temp.:
20 °C
Conclusions:
pK = 9.95 at 20°C
Executive summary:

pK = 9.95 at 20°C

Endpoint:
dissociation constant
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: peer reviewed data base
Principles of method if other than guideline:
experimental result
GLP compliance:
not specified
Dissociating properties:
yes
No.:
#1
pKa:
>= 9.83 - <= 10.18
Remarks on result:
other: actual temperature not indicated
RS-Freetext:
window of 2 quotes
Conclusions:
pKa = 9.83-10.18
Executive summary:

pKa = 9.83-10.18

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc)

2. MODEL (incl. version number)
SPARC On-Line Calculator

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the dissociation constant for ionization in water (pKa); information on the dissociation constant are required for substances manufactured or supplied in quantities of 100 t/y or more (see also attached QMRF).
- See attached QPRF for reliability assessment.
Principles of method if other than guideline:
Calculation of the macroscopic pKa using SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc)
GLP compliance:
no
Dissociating properties:
yes
No.:
#1
pKa:
10.25
Temp.:
25 °C
Remarks on result:
other: macroscopic pKa for transition from species 2 to species 1. Further details on the result can be found under "Any other information on results incl. tables"

SPARC has estimated 2 species for the present compound. Under environmental conditions (pH 4 to 9) the distribution of the single species is as follows:

 

fraction [%]

pH 4

pH 7

pH 9

Species 1

(OCCNC)

0.000

0.001

0.053

Species 2

(OCC[N+]C)

1.000

0.999

0.947

(for details see attached QPRF)

Conclusions:
The macroscopic pKa for transition from species 2 to species 1 is 10.25 at 25°C.
Executive summary:

The macroscopic pKa was calculated using SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc).

SPARC has estimated 2 species for the present compound. Under environmental conditions (pH 4 to 9) the distribution of the single species is as follows:

 

fraction [%]

pH 4

pH 7

pH 9

Species 1

(OCCNC)

0.000

0.001

0.053

Species 2

(OCC[N+]C)

1.000

0.999

0.947

The macroscopic pKa for transition from species 2 to species 1 is 10.25 at 25°C (for details see attached QPRF).

Description of key information

Dissociation constant (pKa): 9.95 at 20°C.

Key value for chemical safety assessment

pKa at 20°C:
9.95

Additional information

The key value is taken from the peer-reviewed database HSDB. This result is confirmed by the range given from Beilstein. A calculation by an online SPARC calculator resulted in pKa of 10.25 that confirms the value from HSDB as well.