6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 1-bromo-4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,8aR)-rel-

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Remarks:

Estimated by calculation

Adequacy of study:

key study

Study period:

18 December 2001

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2001

Report date:

2001

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Deviations:

no

GLP compliance:

not specified

Type of method:

other: calculated and using the Modified Watson Correlation

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

439-750-2

EC Name:

-

Cas Number:

183487-56-1

Molecular formula:

Hill formula: C17H19BrClNO3 CAS formula: C17H19BrClNO3

IUPAC Name:

(4aR*,8aR*)-1-bromo-4a,5,9,10,11,12- hexahydro-3-methoxy-11-methyl-6H-ben zofuro[3a,3,2-ef][2]benzazepin-6-one hydrochloride

Test material form:

solid: particulate/powder

Specific details on test material used for the study:

- Batch n°: RT002113G3A231
- Analytical purity: 92.9%
- Expiration date: 08 April 2002
- Storage condition: at room temperature

Results and discussion

Vapour pressure

Key result

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: The ionic structure of T002113 was not taken into account.

Any other information on results incl. tables

The boiling point of T002113 was calculated to be approximately 428°C using Meissner's method.

Atomic and structural contributions of the molar refraction (Rd) and parachor (Pa) in the calculation of the boiling point of T002113.

Molecular feature	Frequency	Molar refraction (Rd)	Parachor (Pa)
C	17	41.106	156.4
H bonded to C,S	18	19.8	277.2
O (in ether, ester)	2	3.286	40
O (carbonyl)	1	2.211	39
Br	1	8.865	69
N (tertiary amine or ring)	1	2.84	17.5
7-member ring	1	0	-4
6-member ring	2	0	1.6
Double bond	5	8.665	95
5-member ring	1	0	3
Strain (R4C)	1	0	-9
Strain (R3N)	1	0	-6
Ring Carbonyl	1	0	3
Strain (R2CHR)	2	0	-6
Strain (R2CHX)	1	0	-3
Strain (R2CX2)	1	0	-6
Sum		86.773	667.7

Contribution of the constant B in the calculation of the boiling point of T002113:

Molecular feature	Frequency	B
Amines (tertiary or ring)	1	-3000
Hydrocarbon (ether)	2	8000
Aromatic ring	1	-2500
Ketone, Aldehyde	1	15000
Sum		17500

Applicant's summary and conclusion

Conclusions:

The vapour pressure of T002113 was estimated to be 1.12 x 10^(-8) Pa at 25°C based on the boiling point calculated and using the Modified Watson Correlation. The ionic structure of T002113 was not taken into account. But it can be stated that the exact vapour pressure is lower than the estimated value.