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EC number: 299-370-6 | CAS number: 93859-32-6
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate- Common name: sodium 5-(aminosulphonyl)-2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]benzoxazolesulphonate- Molecular formula: C20H20N3NaO8S2- Molecular weight: 517.513 g/mol- InChl: 1S/C20H21N3O8S2.Na/c1-3-23(4-2)13-6-5-12-9-15(19(24)30-18(12)10-13)20(33(27,28)29)22-16-11-14(32(21,25)26)7-8-17(16)31-20;/h5-11,22H,3-4H2,1-2H3,(H2,21,25,26)(H,27,28,29);/q;+1/p-1- Substance type: Organic- Physical state: Solid
- Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Positive controls:
- not specified
- Negative controls:
- not specified
- Transformation products:
- not specified
- Key result
- DT50:
- 101.906 d
- Type:
- (pseudo-)first order (= half-life)
- Remarks on result:
- other: Other details not known
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated half-life of sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate was estimated to be 101.9 days, indicating that it is not hydrolysable.
- Executive summary:
Hydrolysis of chemical sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate (CAS no. 93859 -32 -6) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. The estimated half-life of sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate was estimated to be 101.9 days, indicating that it is not hydrolysable.
Reference
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((("a" or "b" or "c" or "d" or "e" ) and ("f" and ( not "g") ) ) and ("h" and ( not "i") ) ) and "j" ) and ("k" and "l" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Anionic Surfactants by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Acid moiety OR Amides OR Esters OR Salt by Aquatic toxicity classification by ECOSAR ONLY
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR Michael addition OR Michael addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes >> Polarised alkene - esters by Protein binding by OECD ONLY
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD ONLY
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Coumarins OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Coumarins OR SN2 OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Coumarins by DNA binding by OASIS v.1.3 ONLY
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, non cyclic structure OR Non binder, without OH or NH2 group OR Strong binder, OH group by Estrogen Receptor Binding
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Lysine peptide depletion
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Low reactive OR Low reactive >> N-substituted aromatic amides by DPRA Lysine peptide depletion
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as days - weeks by Biodeg primary (Biowin 4) ONLY
Domain logical expression index: "k"
Parametric boundary:The target chemical should have a value of Molecular weight which is >= 503 Da
Domain logical expression index: "l"
Parametric boundary:The target chemical should have a value of Molecular weight which is <= 1.02E003 Da
Description of key information
Hydrolysis of chemical sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate (CAS no. 93859 -32 -6) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. The estimated half-life of sodium 2 -[7 -(diethylamino)-2 -oxo-2H-chromen-3 -yl]-5 -sulfamoyl-2,3 -dihydro-1,3 -benzoxazole-2 -sulfonate was estimated to be 101.9 days, indicating that it is not hydrolysable.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 101.9 d
- at the temperature of:
- 25 °C
Additional information
Hydrolysis of chemical sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate (CAS no. 93859 -32 -6) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. The estimated half-life of sodium 2 -[7 -(diethylamino)-2 -oxo-2H-chromen-3 -yl]-5 -sulfamoyl-2,3 -dihydro-1,3 -benzoxazole-2 -sulfonate was estimated to be 101.9 days, indicating that it is not hydrolysable.
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