Success!

Failed to copy.

1,3,5-Triazine-2,4-diamine, 6-((difluoromethyl)thio)-N-methyl-N'-(1-methylethyl)-
103427-39-0 | DTXSID70145836

Searched by CAS-RN: Found 1 result for '103427-39-0'.

Image not found
Intrinsic Properties

Molecular Formula: C8H13F2N5S

Average Mass: 249.28 g/mol

Monoisotopic Mass: 249.085973 g/mol

Structural Identifiers

IUPAC Name: 6-[(Difluoromethyl)sulfanyl]-N2-methyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine

SMILES: CNC1=NC(NC(C)C)=NC(SC(F)F)=N1

InChI String: InChI=1S/C8H13F2N5S/c1-4(2)12-7-13-6(11-3)14-8(15-7)16-5(9)10/h4-5H,1-3H3,(H2,11,12,13,14,15)

InChIKey: RCTHRAFEROXVHV-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID70145836 (accessed June 21, 2018), 1,3,5-Triazine-2,4-diamine, 6-((difluoromethyl)thio)-N-methyl-N'-(1-methylethyl)-

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

4.31 (6)

3.19 (5)

4.47

3.21

3.27 to 5.20

2.89 to 3.37

-

Water Solubility

-

6.53e-04 (4)

-

6.63e-04

-

1.54e-04 to 1.13e-03

mol/L

Density

-

1.27 (2)

-

1.27

-

1.24 to 1.30

g/cm^3

Flash Point

-

173 (2)

-

173

-

168 to 179

°C

Melting Point

-

118 (4)

-

111

-

92.6 to 159

°C

Boiling Point

-

332 (4)

-

330

-

316 to 354

°C

Surface Tension

-

50.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

9.80e-06 (4)

-

1.63e-06

-

3.53e-07 to 3.56e-05

mmHg

LogKoa: Octanol-Air

-

8.40 (1)

- - - - -

Henry's Law

-

1.77e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

58.8 (1)

- - - -

cm^3

Molar Volume

-

191 (1)

- - - -

cm^3

Polarizability

-

23.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

4.31 (6)

4.47

3.27 to 5.20

Predicted

3.19 (5)

3.21

2.89 to 3.37

Experimental

Source

Result

PhysPropNCCT

3.27

PhysPropNCCT

3.70

PhysPropNCCT

4.23

PhysPropNCCT

4.75

PhysPropNCCT

4.70

PhysPropNCCT

5.20

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.18

Not Available

Not Available

NICEATM

2.89

Not Available

Available

ACD/Labs Consensus

3.32

Not Available

Not Available

ACD/Labs

3.21

Not Available

Not Available

OPERA

3.37

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.53e-04 (4)

6.63e-04

1.54e-04 to 1.13e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.54e-04 mol/L

Not Available

Not Available

NICEATM

3.18e-04 mol/L

Not Available

Available

TEST

1.01e-03 mol/L

TEST Report

Not Available

OPERA

1.13e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.24 to 1.30

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.30 g/cm^3

Not Available

Not Available

TEST

1.24 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

173 (2)

173

168 to 179

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

168 °C

Not Available

Not Available

TEST

179 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

118 (4)

111

92.6 to 159

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

117 °C

Not Available

Not Available

NICEATM

92.6 °C

Not Available

Available

TEST

104 °C

TEST Report

Not Available

OPERA

159 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

332 (4)

330

316 to 354

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

324 °C

Not Available

Not Available

NICEATM

316 °C

Not Available

Available

ACD/Labs

354 °C

Not Available

Not Available

OPERA

335 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.80e-06 (4)

1.63e-06

3.53e-07 to 3.56e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.75e-06 mmHg

Not Available

Available

ACD/Labs

3.56e-05 mmHg

Not Available

Not Available

TEST

3.53e-07 mmHg

TEST Report

Not Available

OPERA

1.50e-06 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.77e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.77e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

58.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

191 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

191 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

281 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.59e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.19e-01 (1)

- - - -

days

Bioconcentration Factor

-

15.8 (3)

-

8.39

-

5.82 to 33.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

281 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

281 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.59e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.59e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.19e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.19e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

15.8 (3)

8.39

5.82 to 33.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

33.2

Not Available

Available

TEST

8.39

TEST Report

Not Available

OPERA

5.82

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3,5-Triazine-2,4-diamine, 6-((difluoromethyl)thio)-N-methyl-N'-(1-methylethyl)-
6-[(Difluoromethyl)sulfanyl]-N2-methyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine
1,3,5-Triazine-2,4-diamine, 6-[(difluoromethyl)thio]-N2-methyl-N4-(1-methylethyl)-
103427-39-0 Active CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Imgnotfound