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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
dissociation constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2008
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Cross-reference
Reason / purpose for cross-reference:
reference to same study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2008
Report date:
2008

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR using the Perrin calculation method
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
438-940-2
EC Name:
-
Cas Number:
56992-87-1
Molecular formula:
C10 H12 N2 O3 S
IUPAC Name:
2-methyl-N-(4-sulfamoylphenyl) prop-2-enamide
Test material form:
other: powder aggregated into lumps
Details on test material:
- Name of test material (as cited in study report): SPM-N
- Substance type: white lumps with powder
- Structural information: see reference substance section 1.2

Results and discussion

Dissociation constantopen allclose all
No.:
#1
pKa:
10
Remarks on result:
other: acidic pKa calculated for fragment RC6H4SO2NH2
No.:
#2
pKa:
11.8
Remarks on result:
other: acidic pKa calculated for fragment (AR)NHCOR
No.:
#3
pKa:
-2.21
Remarks on result:
other: basic pKa calculated for fragment (AR)NHCOR

Any other information on results incl. tables

The calculated pKa values do not fall within the environmentally relevant pH range 5.5 -9.

Applicant's summary and conclusion