1,3,5-Triazin-2-amine, 4-methoxy-6-(trifluoromethyl)-

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

18 FEB 2022

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE
OECD QSAR toolbox v4.5

2. MODEL (incl. version number)
MPBPWIN v1.44

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
COc1nc(N)nc(n1)C(F)(F)F

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For vapour pressure, a training set of 3037 compounds (for which known, experimental values between 15 and 30 deg C were available) were used. Vapour Pressure calculation in QSAR gives standard deviation: 0.59, average deviation = 0.32, R²= 0.949

5. APPLICABILITY DOMAIN
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results. The predicted substance falls into the MW range of the training set compounds. Thus, it is considered to be in the applicability domain of this model.

Data source

Reference

Reference 1

Reference Type:

other: QSAR model

Title:

EPI Suite Version 4.11

Author:

US EPA

Year:

2017

Bibliographic source:

MPBPVP v1.44

Reference 2

Reference Type:

other: QSAR software

Title:

Unnamed

Year:

2021

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs Chapter R.6

Version / remarks:

May 2008

Principles of method if other than guideline:

Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: MPBPWIN v1.44
- Model description: MPBPWIN estimates vapour pressure (VP) by three separate methods. The Modified Grain Method is applicable to solids, liquids and gases and uses the normal boiling point to estimate VP. The method is desrcibed in chapter 2 of Lyman (1985). This methods is a modification and significant improvement of the modified Watson method. the equations are: ln P(l) = ((Kpln(RTb)/Zb)*[l-((3- 2Tp)[E]m)/Tp) - (2m(3-2Tp)[Em-1]*lnTp)], where P(l) = liquid vapour pressure (atm); Kf = structural factor (see Handbook of Chemical Property Estimation Methods); R = gas constant (82.057 cm³ atm/mol K); Z = compressibility factor ( = 0.97), Tb = normal boiling point (K); T = temperature (K); Tp = T/Tb; and m = 0.4133 - 0.2575 Tp. For solids, a second term is added to Equation 21 so that: ln P(s) = lnP (l) + Ln P (s), where ln P(s) = 0.6 ln (RTm) [1-((3-2Tp)[E]m)/Tpm) - (2m(3-2Tpm)[Em- 1]*lnTpm)], where P(s) = solid vapour pressure (atm); P 8s) = decrease in slid vapour pressure vs. that of supercooled liquid (atm); Tm = melting point (K); Tpm = T/Tm; and m = 0.4133 - 0.2575 Tpm. The Kf structural factors are available in Chapter 14 of Lyman et al. (1990), the variation of this parameter is related to chemical class and is small (roughly 0.99 - 1.2), so large errors in its selection are unlikely (Lyman, 1985). The modified Grain method may be the best all-around VP estimation method currently available. For vapour pressure, a training set of 3037 compounds (for which known, experimental values between 15 and 30 deg C were available) were used.
- Justification of QSAR prediction: see field 'Justification for type of information'.

Test material

Test material information

Constituent 1

Reference substance name:

4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-amine

EC Number:

610-962-9

Cas Number:

5311-05-7

Molecular formula:

C5H5F3N4O

IUPAC Name:

4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-amine

Specific details on test material used for the study:

COc1nc(N)nc(n1)C(F)(F)F

Results and discussion

Vapour pressure

Vapour pressure 1

Temp.:

25 °C

Vapour pressure:

0.68 Pa

Remarks on result:

other: Modified Grain Method

Vapour pressure 2

Temp.:

25 °C

Vapour pressure:

0.005 mm Hg

Remarks on result:

other: Modified Grain Method

Any other information on results incl. tables

SMILES : COc1nc(N)nc(n1)C(F)(F)F
CHEM :
MOL FOR: C5 H5 F3 N4 O1
MOL WT : 194.12
------------------------ SUMMARY MPBPWIN v1.44 --------------------
Boiling Point: 254.78 deg C (Adapted Stein and Brown Method)
Melting Point: 248.71 deg C (Adapted Joback Method)

Melting Point: 35.10 deg C (Gold and Ogle Method)
Mean Melt Pt : 141.91 deg C (Joback; Gold,Ogle Methods)
Selected MP: 88.50 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):
(Using BP: 254.78 deg C (estimated))
(Using MP: 88.50 deg C (estimated))
VP: 0.00523 mm Hg (Antoine Method)
: 0.698 Pa (Antoine Method)
VP: 0.0051 mm Hg (Modified Grain Method)
: 0.68 Pa (Modified Grain Method)
VP: 0.0087 mm Hg (Mackay Method)
: 1.16 Pa (Mackay Method)
Selected VP: 0.0051 mm Hg (Modified Grain Method)
: 0.68 Pa (Modified Grain Method)
Subcooled liquid VP: 0.0208 mm Hg (25 deg C, Mod-Grain method)
: 2.77 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | 21.98 | 21.98
Group | 1 | >C< | 4.50 | 4.50
Group | 3 | -F | 0.13 | 0.39
Group | 1 | -O- (nonring) | 25.16 | 25.16
Group | 3 | -C (aromatic) | 30.76 | 92.28
Group | 1 | -NH2 (to arom) | 86.63 | 86.63
Group | 3 | N (aromatic) | 39.88 | 119.64
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 548.76
RESULT- corr | BOILING POINT in deg Kelvin | 527.94
| BOILING POINT in deg C | 254.78
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3 | -5.10 | -5.10
Group | 1 | >C< | 46.43 | 46.43
Group | 3 | -F | -15.78 | -47.34
Group | 1 | -O- (nonring) | 22.23 | 22.23
Group | 3 | -C (aromatic) | 37.02 | 111.06

Group | 1 | -NH2 (to arom) | 66.89 | 66.89
Group | 3 | N (aromatic) | 68.40 | 205.20
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 521.87
| MELTING POINT in deg C | 248.71

Applicant's summary and conclusion

Conclusions:

The vapour pressure of the test item was calculated to be 0.0051 mmHg (0.68 Pa) using the US- EPA software MPBPWIN v1.44.

Executive summary:

The estimation of vapour pressure was done using the software MPBPWIN v.1.44 implemented in EPIWIN program. The vapour pressure of the test item was calculated to be 0.0051 mmHg (0.68 Pa). The prediction was in the applicability domain of the model.