[1,1'-Biphenyl]-2-carboxylic acid, 4'-[(1,4'-dimethyl-2'-propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-, hydrochloride (1:1)

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

24 January 2006

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The vapour pressure was estimated by a well-established QSAR method.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2006

Report date:

2006

Materials and methods

Principles of method if other than guideline:

The result was obtained by a well-established QSAR estimation method.

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

485-140-4

EC Name:

-

Cas Number:

515815-48-2

Molecular formula:

C33 H30 N4 O2 x HCl

IUPAC Name:

4’-(2-Propyl-4-methyl-6-(1-methylbenzimidazolyl-2-yl)-benzimidazol-1-ylmethyl)biphenyl-2-carbonsäure Hydrochlorid

Details on test material:

SMILES Input: Cl.O=C(O)c1ccccc1c2ccc(cc2)Cn3c4cc(cc(c4nc3CCC)C)c5nc6ccccc6n5C

- Name of test material (as cited in study report): BIBR 277 CL
- Molecular formula (if other than submission substance): C33H30N4O2*HCl
- Molecular weight (if other than submission substance): 514.6 + 36.5 g/mol
- Structural formula attached as image file (if other than submission substance): see reference substance
- Physical state: solid; sligh grey
- Analytical purity: 99.8 %
- Purity test date: 17. october 2005
- Lot/batch No.: 9
- Expiration date of the lot/batch: april 2006
- Storage condition of test material: at room temperature, dark and dry

Results and discussion

Vapour pressure

Temp.:

25 °C

Vapour pressure:

< 0 Pa

Any other information on results incl. tables

The vapour pressure of the free base at 25°C was estimated to be 9.33E-20 mmHg corresponding to 1.24E-17 Pa (using the Modified Grain method). An even lower vapour pressure can be expected for the salt (BIBR277CL). As the available experimental methods allow a determination of vapour pressures down to 10E-05 Pa only, no meaningful experimental determination of the vapour pressure for the test item is possible. Therefore, in accordance to the respective EC guideline no experimental determination of the vapour pressure for the test item is required.

Applicant's summary and conclusion

Conclusions:

A vapour pressure range was estimated to be < 10E-05 Pa by a well-established QSAR method.