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4H-Pyrido(2,3-e)-1,2,4-thiadiazin-3-amine, 4-methyl-, 1,1-dioxide
70661-82-4 | DTXSID30220951

Searched by CAS-RN: Found 1 result for '70661-82-4'.

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Intrinsic Properties

Molecular Formula: C7H8N4O2S

Average Mass: 212.23 g/mol

Monoisotopic Mass: 212.036797 g/mol

Structural Identifiers

IUPAC Name: 3-Amino-4-methyl-1lambda6-pyrido[2,3-e][1,2,4]thiadiazine-1,1(4H)-dione

SMILES: CN1C(N)=NS(=O)(=O)C2=C1N=CC=C2

InChI String: InChI=1S/C7H8N4O2S/c1-11-6-5(3-2-4-9-6)14(12,13)10-7(11)8/h2-4H,1H3,(H2,8,10)

InChIKey: IWKMIUJGXTVQKW-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID30220951 (accessed June 19, 2018), 4H-Pyrido(2,3-e)-1,2,4-thiadiazin-3-amine, 4-methyl-, 1,1-dioxide

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

-

-0.959 (5)

-

-1.08

-

-1.86 to -0.194

-

Water Solubility

-

4.66e-01 (4)

-

1.24e-02

-

1.61e-03 to 1.84

mol/L

Density

-

1.64 (2)

-

1.64

-

1.59 to 1.70

g/cm^3

Flash Point

-

197 (2)

-

197

-

166 to 229

°C

Melting Point

-

203 (4)

-

206

-

150 to 252

°C

Boiling Point

-

359 (4)

-

343

-

294 to 455

°C

Surface Tension

-

77.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.84e-07 (3)

-

8.96e-07

-

1.79e-08 to 1.44e-06

mmHg

LogKoa: Octanol-Air

-

9.26 (1)

- - - - -

Henry's Law

-

1.04e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.76 (1)

- - - - -

Molar Refractivity

-

51.3 (1)

- - - -

cm^3

Molar Volume

-

125 (1)

- - - -

cm^3

Polarizability

-

20.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.959 (5)

-1.08

-1.86 to -0.194

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.19

Not Available

Not Available

NICEATM

-0.469

Not Available

Available

ACD/Labs Consensus

-1.08

Not Available

Not Available

ACD/Labs

-1.86

Not Available

Not Available

OPERA

-0.194

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.66e-01 (4)

1.24e-02

1.61e-03 to 1.84

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.84 mol/L

Not Available

Not Available

NICEATM

7.02e-03 mol/L

Not Available

Available

OPERA

1.61e-03 mol/L

OPERA Model Report

Available

TEST

1.77e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.64 (2)

1.64

1.59 to 1.70

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.70 g/cm^3

Not Available

Not Available

TEST

1.59 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

197 (2)

197

166 to 229

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

229 °C

Not Available

Not Available

TEST

166 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

203 (4)

206

150 to 252

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

150 °C

Not Available

Not Available

NICEATM

252 °C

Not Available

Available

OPERA

216 °C

OPERA Model Report

Available

TEST

196 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

359 (4)

343

294 to 455

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

367 °C

Not Available

Not Available

NICEATM

294 °C

Not Available

Available

ACD/Labs

455 °C

Not Available

Not Available

OPERA

320 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

77.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

77.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.84e-07 (3)

8.96e-07

1.79e-08 to 1.44e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.44e-06 mmHg

Not Available

Available

ACD/Labs

1.79e-08 mmHg

Not Available

Not Available

OPERA

8.96e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.26

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.04e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.04e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.76

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

51.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

125 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

125 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

64.2 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.90e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.45e-02 (1)

- - - -

days

Bioconcentration Factor

-

46.0 (3)

-

2.54

-

1.34 to 134

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

64.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

64.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.90e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.90e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.45e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.45e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

46.0 (3)

2.54

1.34 to 134

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

134

Not Available

Available

OPERA

2.54

OPERA Model Report

Available

TEST

1.34

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4H-Pyrido(2,3-e)-1,2,4-thiadiazin-3-amine, 4-methyl-, 1,1-dioxide
3-Amino-4-methyl-1lambda6-pyrido[2,3-e][1,2,4]thiadiazine-1,1(4H)-dione
4H-Pyrido[2,3-e]-1,2,4-thiadiazin-3-amine, 4-methyl-, 1,1-dioxide
70661-82-4 Active CAS-RN
3-Amino-4-methylpyrido(2,3-e)-1,2,4-thiadiazine 1,1-dioxide
BRN 1077473
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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