Reaction mass of 3-(difluoromethyl)-1-methyl-N-[(1RS,4SR,9RS)-1,2,3,4-tetrahydro-9-isopropyl-1,4-methanonaphthalen-5-yl]pyrazole-4-carboxamide and of 3-(difluoromethyl)-1-methyl-N-[(1RS,4SR,9SR)-1,2,3,4-tetrahydro-9-isopropyl-1,4-methanonaphthalen-5-yl]pyrazole-4-carboxamide; isopyrazam

Henry's Law constant

Link to relevant study record(s)

Reference

Endpoint:

Henry's law constant

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Qualifier:

no guideline required

Principles of method if other than guideline:

Calculation

GLP compliance:

no

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: anti-epimer

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: syn-epimer

	Test item syn-epimer	Test item anti-epimer
Water solubility at 25°C in g / m³	1.05	0.55
Vapour pressure at 25°C in Pa	5.6E-07 (3)	5.7E-08

 

Based on these results Henry's law constant was calculated to be

Test item (syn-epimer)	1.9E-04 Pa.m³ / mol
Test item (anti-epimer)	3.7E-05 Pa.m³ / mol

Conclusions:

Based on the water solubility and vapour pressure of the test substance at 25°C, the Henry's law constant was calculated to be 1.9E-04 (syn epimer) and 3.7E-05 (anti epimer) Pa m³/mol.

Executive summary:

Henry's law constant, H, is calculated from the following equation: H = Pvp/Sw [m³ Pa /mol]

Where:

Pvp= vapour pressure [Pa],

Sw = watersolubility [mol/m³].

This equation is the method of choice when reliably measured values of Pvp and SW are available, which is the case for the test substance (mol. weight = 359.4 g/mol). Water solubility at 25°C is 1.05 g/m3 (syn epimer) and 0.55 g/m3 (anti epimer). The vapour pressure at 25°C is 5.6E-07 Pa (syn epimer) and 5.7E-08 Pa (anti epimer). Based on this information, Henry's law constant was calculated to be: 1.9E-04 (syn epimer) and 3.7E-05 (anti epimer) Pa m³/mol.

Description of key information

The Henry's law constant is calculated to be 1.9E-04 Pa·m3/mol for syn-isomer and 3.7E-05 Pa.m3/mol for anti-isomer of the substance (at 25 °C), Stulz 2008

Additional information

There is a calculation available for this endpoint. The equation ‘H = Vapor pressure/Water solubility’ was used. Henry's law constant was calculated to be 1.9E-04 Pa·m3/mol for syn-isomer and 3.7E-05 Pa.m3/mol for anti-isomer of the substance (at 25 °C)