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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Physical & Chemical properties

Vapour pressure

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Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The result, obtaintd by a reliable and scientifically adequate international model of EPI Suite (MPBVP v.1.43), is adequate for the purpose of WoE approach.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: calculation
Title:
MPBVP 1.43
Author:
US EPA
Year:
2013
Bibliographic source:
EPI Suite v4.11

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: QSAR
GLP compliance:
no
Remarks:
not applicable to QSAR models

Test material

Constituent 1
Chemical structure
Reference substance name:
16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate
EC Number:
278-593-2
EC Name:
16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate
Cas Number:
77017-20-0
Molecular formula:
C23H28O6
IUPAC Name:
2-[(1S,2R,3aS,3bS,9aS,11aS)-1,2-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate
Constituent 2
Reference substance name:
C(=O)(C1(O)C2(C)C(C3C(C4(C)C(=CC(=O)C=C4)CC3)=CC2)CC1O)COC(C)=O
IUPAC Name:
C(=O)(C1(O)C2(C)C(C3C(C4(C)C(=CC(=O)C=C4)CC3)=CC2)CC1O)COC(C)=O

Results and discussion

Vapour pressure
Temp.:
25 °C
Vapour pressure:
other: see below
Remarks on result:
other: 2.47E-013 mm Hg - Calculated by MPBVP (Modified Grain Method)

Any other information on results incl. tables

Experimental melting point has been inserted as 203.79°C, while boiling point has been estimated by the same module MPBVP v.1.43 as 515.48°C (Adapted Stein and Brown Method).

Applicant's summary and conclusion

Conclusions:
By calculation with a reliable software, a vapour pressure of 2.47E-013 mm Hg has been estimated.