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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 609-076-5 | CAS number: 35139-67-4
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- C.f. the attached justification
Data source
Reference
- Reference Type:
- other: QSAR prediction
- Title:
- EPI Suite Version 4.11
- Year:
- 2 012
- Bibliographic source:
- MPBPWIN v1.43 - adaptation of the Stein and Brown (1994) method
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6 (2008)
- Principles of method if other than guideline:
- MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method (Lyman, 1985; Lyman et al., 1990), (2) the modified Grain method (Lyman, 1985), and (3) the Mackay method (Lyman, 1985). All three use the normal boiling point to estimate VP. The results obtained from the modified grain method is considered as the most accurate, considering that the target substance is a solid.
- GLP compliance:
- no
- Type of method:
- other: QSAR prediction
Test material
- Reference substance name:
- 2,4-Diamino-6-chloropyrimidine-3-oxide
- EC Number:
- 609-076-5
- Cas Number:
- 35139-67-4
- Molecular formula:
- C4H5ClN4O
- IUPAC Name:
- 2,4-Diamino-6-chloropyrimidine-3-oxide
- Details on test material:
- Smile: C1=C([N+](=C(N=C1Cl)N)[O-])N
Constituent 1
- Specific details on test material used for the study:
- Smile: C1=C([N+](=C(N=C1Cl)N)[O-])N
Results and discussion
Vapour pressure
- Key result
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 mm Hg
- Remarks on result:
- other: QSAR prediction
Applicant's summary and conclusion
- Conclusions:
- Taking into account the structure of the substance 6-chloro-3-hydroxy-2-iminopyrimidin-4-amine, the vapour pressure is equal to 6.58E-06 mm Hg at 25°C.
- Executive summary:
The vapour pressure of the test item was predicted using EPI Suite software v.4.11 (2012). MPBPWIN predicted that the test item (smile based prediction) has a vapour pressure at 25°C of 6.58E-06 mm Hg. The prediction is considered reliable, as the test item is inside the applicability domain of the model.
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.
