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1H-Pyridazino(4,5-b)(1,4)benzothiazin-1-one, 2,10-dihydro-10-methyl-, 5,5-dioxide
126598-40-1 | DTXSID10155252

Searched by CAS-RN: Found 1 result for '126598-40-1'.

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Intrinsic Properties

Molecular Formula: C11H9N3O3S

Average Mass: 263.27 g/mol

Monoisotopic Mass: 263.036462 g/mol

Structural Identifiers

IUPAC Name: 10-Methyl-2,10-dihydro-5lambda6-pyridazino[4,5-b][1,4]benzothiazine-1,5,5-trione

SMILES: CN1C2=CC=CC=C2S(=O)(=O)C2=C1C(=O)NN=C2

InChI String: InChI=1S/C11H9N3O3S/c1-14-7-4-2-3-5-8(7)18(16,17)9-6-12-13-11(15)10(9)14/h2-6H,1H3,(H,13,15)

InChIKey: IXMVCXSOBPHGRC-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/DTXSID10155252 (accessed July 19, 2018), 1H-Pyridazino(4,5-b)(1,4)benzothiazin-1-one, 2,10-dihydro-10-methyl-, 5,5-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

-

5.06e-01 (5)

-

0.2

-

-1.36 to 3.59

-

Water Solubility

-

1.85e-03 (4)

-

1.79e-03

-

1.33e-03 to 2.49e-03

mol/L

Density

-

1.58 (2)

-

1.58

-

1.53 to 1.63

g/cm^3

Flash Point

-

259 (1)

- - - -

°C

Melting Point

-

220 (4)

-

216

-

178 to 269

°C

Boiling Point

-

373 (4)

-

341

-

301 to 509

°C

Surface Tension

-

70.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.75e-10 (2)

-

6.75e-10

-

5.59e-10 to 7.91e-10

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

2.83e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.76 (1)

- - - - -

Molar Refractivity

-

66.1 (1)

- - - -

cm^3

Molar Volume

-

161 (1)

- - - -

cm^3

Polarizability

-

26.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.06e-01 (5)

0.2

-1.36 to 3.59

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.2

Not Available

Not Available

NICEATM

3.73e-01

Not Available

Available

ACD/Labs Consensus

-0.272

Not Available

Not Available

ACD/Labs

-1.36

Not Available

Not Available

OPERA

3.59

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.85e-03 (4)

1.79e-03

1.33e-03 to 2.49e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.49e-03 mol/L

Not Available

Not Available

NICEATM

1.33e-03 mol/L

Not Available

Available

OPERA

1.41e-03 mol/L

OPERA Model Report

Available

TEST

2.18e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.58 (2)

1.58

1.53 to 1.63

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63 g/cm^3

Not Available

Not Available

TEST

1.53 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

259 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

259 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

220 (4)

216

178 to 269

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

217 °C

Not Available

Not Available

NICEATM

269 °C

Not Available

Available

OPERA

178 °C

OPERA Model Report

Available

TEST

215 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

373 (4)

341

301 to 509

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

509 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

OPERA

312 °C

OPERA Model Report

Available

TEST

369 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

70.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.75e-10 (2)

6.75e-10

5.59e-10 to 7.91e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.59e-10 mmHg

Not Available

Available

OPERA

7.91e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.83e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.83e-10 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

66.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

161 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

161 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

26.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

132 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.01e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.91e-01 (1)

- - - -

days

Bioconcentration Factor

-

1090 (2)

-

1090

-

1.80 to 2180

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

132 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

132 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.01e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.01e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.91e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.91e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1090 (2)

1090

1.80 to 2180

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2180

Not Available

Available

OPERA

1.80

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-Pyridazino(4,5-b)(1,4)benzothiazin-1-one, 2,10-dihydro-10-methyl-, 5,5-dioxide
10-Methyl-2,10-dihydro-5lambda6-pyridazino[4,5-b][1,4]benzothiazine-1,5,5-trione
1H-Pyridazino[4,5-b][1,4]benzothiazin-1-one, 2,10-dihydro-10-methyl-, 5,5-dioxide
126598-40-1 Active CAS-RN
2,10-Dihydro-10-methyl-1H-pyridazino(4,5-b)(1,4)benzothiazin-1-one 5,5-dioxide
10-Methyl-2H-pyridazino(4,5-b)(1,4)benzothiazin-1(10H)-one-5,5-dioxide
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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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Executive Summary

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