6-methyl-2-oxoperhydropyrimidin-4-ylurea

Henry's Law constant

Administrative data

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Validated QSAR model

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Principles of method if other than guideline:

Calculation based on HENRYWIN v3.20, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

6-methyl-2-oxoperhydropyrimidin-4-ylurea

EC Number:

214-447-6

EC Name:

6-methyl-2-oxoperhydropyrimidin-4-ylurea

Cas Number:

1129-42-6

Molecular formula:

C6H12N4O2

IUPAC Name:

(6-methyl-2-oxo-1,3-diazinan-4-yl)urea

Details on test material:

- Name of test material (as cited in study report): Urea, (hexahydro-6-methyl-2-oxo-4-pyrimidinyl)-
- Molecular formula: C6 H12 N4 O2
- Smiles notation: O=C1NC(NC(=O)N)CC(N1)C

Results and discussion

Henry's Law constant H

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: 3.01 E-013 Pa-m3/mole

Any other information on results incl. tables

For experimentally determined Vapour pressoure and water solubility following HLC was determined:

HLC: 1.174E-007 atm-m3/mole (1.190E-002 Pa-m3/mole)

VP:  0.00263 mm Hg (source: User-Entered)

WS:  5.07E+003 mg/L (source: User-Entered)

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".