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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
vapour pressure
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:
SOFTWARE
ACD/Percepta

2. MODEL (incl. version number)
ACD/Labs Release 2018.2.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=NN1CN2CN(C1)CN(C2)N=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Calculation of Vapor Pressure

The following equations are used to calculate vapor pressure at different temperatures:

log(VP) = 2.808 – φ·(BP760 – t) / (273.1 + t – 0.15·(BP760 – t))

where
## t – temperature (in °C)
## BP760 – boiling point at 760 mm Hg (normal boiling point)
## φ – the result of the calculation below:

φ = 4.19 + (n – 1)·0.2343 + 0.0021576·(BP760 [in °C] + 60)

where:
## n – the pre-assigned number related to the class of compound, which can be estimated according to the dependence of functional groups present in the compound. For example, for ethanol and amyl alcohol (non-aromatic OH–containing) n = 7, for acetic acid n = 4, for different amines n = 3, etc.
## BP760 – the boiling point at 760 mm Hg (normal boiling point).

The term φ together with the boiling point BP is also related to the enthalpy of vaporization:

ΔHVap = 2.303·R·BP·φ

where R is the molar gas constant.

Finally:

VP = 10log(VP)

Data source

Reference
Title:
ACD/Labs Release 2018.2.2
Year:
2018
Bibliographic source:
ACD/Percepta Boiling Point/Vapor Pressure Module Report

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs

Test material

Constituent 1
Chemical structure
Reference substance name:
3,7-dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane
EC Number:
202-928-3
EC Name:
3,7-dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane
Cas Number:
101-25-7
Molecular formula:
C5H10N6O2
IUPAC Name:
3,7-dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane
Test material form:
solid
Specific details on test material used for the study:
O=NN1CN2CN(C1)CN(C2)N=O

Results and discussion

Vapour pressureopen allclose all
Key result
Temp.:
20 °C
Vapour pressure:
< 0.133 Pa
Remarks on result:
other:
Remarks:
QSAR predicted value
Key result
Temp.:
25 °C
Vapour pressure:
< 0.133 Pa
Remarks on result:
other:
Remarks:
QSAR predicted value
Key result
Temp.:
50 °C
Vapour pressure:
< 0.133 Pa
Remarks on result:
other:
Remarks:
QSAR predicted value

Applicant's summary and conclusion

Conclusions:
ACD/Percepta predicted that 3,7-Dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane has a vapour pressure < 0.133 Pa at 20,25 and 50°C.