Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 205-528-7 | CAS number: 142-22-3
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2009
- 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:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: software
- Title:
- SPARC Online Calculator (v4.5 of September 2009)
- Author:
- U.S. EPA and University of Georgia
- Year:
- 2 009
- Bibliographic source:
- http://ibmlc2.chem.uga.edu/sparc/
Materials and methods
- Principles of method if other than guideline:
- SPARC - major reference: Hilal, Said, S. W. Karickhoff and L. A. Carreira, "A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of More Than 4300 Ionization pKa's," Quant. Struc. Act. Rel., 14, 348 1995.
- GLP compliance:
- no
- Remarks:
- not applicable (QSAR calculation)
Test material
- Reference substance name:
- Diallyl 2,2'-oxydiethyl dicarbonate
- EC Number:
- 205-528-7
- EC Name:
- Diallyl 2,2'-oxydiethyl dicarbonate
- Cas Number:
- 142-22-3
- Molecular formula:
- C12H18O7
- IUPAC Name:
- 3-({[2-(2-{[(prop-2-en-1-yloxy)carbonyl]oxy}ethoxy)ethoxy]carbonyl}oxy)prop-1-ene
Constituent 1
Results and discussion
- Dissociating properties:
- no
Dissociation constant
- No.:
- #1
- pKa:
- -5.41
- Temp.:
- 20 °C
- Remarks on result:
- other: QSAR calculation
Applicant's summary and conclusion
- Conclusions:
- pKa = -5.41
- Executive summary:
The calculation of the dissociation constant was done using QSAR tool SPARC, developed by US-EPA and University of Georgia. The dissociation constant was calculated to be pKa = -5.41.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
