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

Boiling point

Administrative data

Endpoint:

boiling point

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
The validation data set is mentioned (number of 6584 compounds collected from HODOC, 1990). Average absolute error = 20.4 deg Kelvin; Standard deviation = 38.1 deg Kelvin; Average error = 4.3% For the current EPISuite, the accuracy of the "suggested" MPBPWIN melting point estimate was tested on a large dataset of 10,051 compounds containing a diverse mix of simple, moderate and very complex structural compounds (includes many pesticides and pharmaceutical compounds). The dataset was taken from the PHYSPROP Database used by the EPISuite. Compounds having "decompose" designations with MP values were excluded. The complete dataset with experimental values and estimates is available at http://esc.syrres.com/interkow/EPpiSuiteData..htm

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:
The boiling point is estimated using an adaption of the Stein and Brown (1994) method, which is an extension and refinement of the Joback method: Tb = 198.2 + ( (ni * gi), where g is a group increment value and ni is the number of times the group occurs in the compound. The resulting Tb (deg K) is then corrected by one of the following equations. Tb(corr) = Tb - 94.84 + 0.5577 Tb - 0.0007705 (TB)² - when Tb 700 K or Tb(corr) = Tb + 282.7 - 0.5209 Tb - when Tb > 700 K. For boiling point, a training set of 4426 diverse organic compounds (for which the boiling point and melting point coefficients are calculated) were used to derive the Stein and Brown method. Subsequently a dataset of 6584 compounds was used for validation purposes.
- 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

Boiling point

Boiling pt.:

254.78 °C

Remarks on result:

other: Adapted Stein and Brown 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 boiling point of the test item was calculated to be 254.78 °C using the US- EPA software MPBPWIN v1.44.

Executive summary:

The estimation of boiling point was done using the software MPBPWIN v.1.44 implemented in EPIWIN program. The boiling point of the test item was calculated to be 254.78 °C. The prediction was in the applicability domain of the model.