Registration Dossier

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 guidelineopen allclose all
Qualifier:
according to
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
no
Qualifier:
according to
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

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder
Details on test material:
- Name of test material (as cited in study report): JNJ-16169374-AAC (T002113)
- Physical state: solid (powder)
- Appearance: off-white powder
Specific details on test material used for the study:
- Batch n°: RT002113G3A231

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  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.