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Pyrido(3,2-b)(1,4)benzoxathiin, 7-(trifluoromethyl)-, 10,10-dioxide
72719-73-4 | DTXSID10223021

Searched by CAS-RN: Found 1 result for '72719-73-4'.

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Intrinsic Properties

Molecular Formula: C12H6F3NO3S

Average Mass: 301.24 g/mol

Monoisotopic Mass: 301.002049 g/mol

Structural Identifiers

IUPAC Name: 7-(Trifluoromethyl)-10H-10lambda6-[1,4]benzoxathiino[3,2-b]pyridine-10,10-dione

SMILES: FC(F)(F)C1=CC2=C(C=C1)S(=O)(=O)C1=C(O2)C=CC=N1

InChI String: InChI=1S/C12H6F3NO3S/c13-12(14,15)7-3-4-10-9(6-7)19-8-2-1-5-16-11(8)20(10,17)18/h1-6H

InChIKey: ZHYIJALDXNKULQ-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/DTXSID10223021 (accessed June 23, 2018), Pyrido(3,2-b)(1,4)benzoxathiin, 7-(trifluoromethyl)-, 10,10-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

-

2.38 (5)

-

2.47

-

1.44 to 3.19

-

Water Solubility

-

5.48e-05 (4)

-

5.63e-05

-

1.62e-05 to 9.04e-05

mol/L

Density

-

1.56 (2)

-

1.56

-

1.54 to 1.58

g/cm^3

Flash Point

-

210 (2)

-

210

-

208 to 212

°C

Melting Point

-

136 (4)

-

139

-

65.5 to 203

°C

Boiling Point

-

350 (5)

-

359

-

281 to 427

°C

Surface Tension

-

45.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.31e-05 (4)

-

5.69e-07

-

7.24e-08 to 1.31e-04

mmHg

LogKoa: Octanol-Air

-

7.38 (1)

- - - - -

Henry's Law

-

5.33e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

62.8 (1)

- - - -

cm^3

Molar Volume

-

190 (1)

- - - -

cm^3

Polarizability

-

24.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.38 (5)

2.47

1.44 to 3.19

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.67

Not Available

Not Available

NICEATM

2.11

Not Available

Available

ACD/Labs Consensus

2.47

Not Available

Not Available

ACD/Labs

1.44

Not Available

Not Available

OPERA

3.19

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.48e-05 (4)

5.63e-05

1.62e-05 to 9.04e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.62e-05 mol/L

Not Available

Not Available

NICEATM

5.91e-05 mol/L

Not Available

Available

OPERA

5.34e-05 mol/L

OPERA Model Report

Available

TEST

9.04e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.56 (2)

1.56

1.54 to 1.58

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58 g/cm^3

Not Available

Not Available

TEST

1.54 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

210 (2)

210

208 to 212

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

212 °C

Not Available

Not Available

TEST

208 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

136 (4)

139

65.5 to 203

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

151 °C

Not Available

Not Available

NICEATM

203 °C

Not Available

Available

OPERA

65.5 °C

OPERA Model Report

Available

TEST

126 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

350 (5)

359

281 to 427

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

380 °C

Not Available

Not Available

NICEATM

302 °C

Not Available

Available

ACD/Labs

427 °C

Not Available

Not Available

OPERA

359 °C

OPERA Model Report

Available

TEST

281 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.31e-05 (4)

5.69e-07

7.24e-08 to 1.31e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.31e-04 mmHg

Not Available

Available

ACD/Labs

4.21e-07 mmHg

Not Available

Not Available

OPERA

7.24e-08 mmHg

OPERA Model Report

Available

TEST

7.16e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.33e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.33e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

62.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

190 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

190 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2600 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.09e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.47e-01 (1)

- - - -

days

Bioconcentration Factor

-

172 (3)

-

92.9

-

3.51 to 419

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2600 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2600 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.09e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.09e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.47e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.47e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

172 (3)

92.9

3.51 to 419

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

419

Not Available

Available

OPERA

3.51

OPERA Model Report

Available

TEST

92.9

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pyrido(3,2-b)(1,4)benzoxathiin, 7-(trifluoromethyl)-, 10,10-dioxide
7-(Trifluoromethyl)-10H-10lambda6-[1,4]benzoxathiino[3,2-b]pyridine-10,10-dione
[1,4]Benzoxathiino[3,2-b]pyridine, 7-(trifluoromethyl)-, 10,10-dioxide
72719-73-4 Active CAS-RN
BRN 5589033
7-(Trifluoromethyl)-1-azaphenoxathiin 10,10-dioxide
7-(Trifluoromethyl)pyrido(3,2-b)(1,4)benzoxathiin 10,10-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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