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Benzo(g)(1)benzothiopyrano(4,3-b)indole, 3-(trifluoromethyl)-
52833-80-4 | DTXSID60200827

Searched by CAS-RN: Found 1 result for '52833-80-4'.

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Intrinsic Properties

Molecular Formula: C20H10F3NS

Average Mass: 353.36 g/mol

Monoisotopic Mass: 353.048605 g/mol

Structural Identifiers

IUPAC Name: 3-(Trifluoromethyl)benzo[g][1]benzothiopyrano[4,3-b]indole

SMILES: FC(F)(F)C1=CC2=C(C=C1)C1=NC3=C(C=CC4=CC=CC=C34)C1=CS2

InChI String: InChI=1S/C20H10F3NS/c21-20(22,23)12-6-8-15-17(9-12)25-10-16-14-7-5-11-3-1-2-4-13(11)18(14)24-19(15)16/h1-10H

InChIKey: RWNPVBXIFNWCGV-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/DTXSID60200827 (accessed June 23, 2018), Benzo(g)(1)benzothiopyrano(4,3-b)indole, 3-(trifluoromethyl)-

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

-

5.03 (4)

-

5.47

-

3.07 to 6.10

-

Water Solubility

-

3.55e-07 (3)

-

2.01e-07

-

8.00e-09 to 8.57e-07

mol/L

Density

-

1.50 (1)

- - - -

g/cm^3

Flash Point

-

264 (2)

-

264

-

234 to 295

°C

Melting Point

-

170 (3)

-

186

-

119 to 207

°C

Boiling Point

-

431 (4)

-

449

-

308 to 518

°C

Vapor Pressure

-

7.42e-09 (4)

-

2.49e-09

-

2.27e-13 to 2.47e-08

mmHg

LogKoa: Octanol-Air

-

10.9 (1)

- - - - -

Henry's Law

-

5.38e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.03 (4)

5.47

3.07 to 6.10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.07

Not Available

Available

ACD/Labs Consensus

6.10

Not Available

Not Available

ACD/Labs

5.52

Not Available

Not Available

OPERA

5.41

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.55e-07 (3)

2.01e-07

8.00e-09 to 8.57e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.01e-07 mol/L

Not Available

Available

OPERA

8.57e-07 mol/L

OPERA Model Report

Available

TEST

8.00e-09 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.50 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

264 (2)

264

234 to 295

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

234 °C

Not Available

Not Available

TEST

295 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

170 (3)

186

119 to 207

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

186 °C

Not Available

Available

OPERA

119 °C

OPERA Model Report

Available

TEST

207 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

431 (4)

449

308 to 518

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

308 °C

Not Available

Available

ACD/Labs

464 °C

Not Available

Not Available

OPERA

434 °C

OPERA Model Report

Available

TEST

518 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.42e-09 (4)

2.49e-09

2.27e-13 to 2.47e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.27e-13 mmHg

Not Available

Available

ACD/Labs

2.47e-08 mmHg

Not Available

Not Available

OPERA

4.59e-09 mmHg

OPERA Model Report

Available

TEST

3.86e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.9

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.38e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.38e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1060000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.64e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

27.3 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.15 (1)

- - - -

days

Bioconcentration Factor

-

21300 (3)

-

285

-

260 to 63500

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1060000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1060000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.64e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.64e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

27.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

27.3 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.15 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

21300 (3)

285

260 to 63500

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

63500

Not Available

Available

OPERA

285

OPERA Model Report

Available

TEST

260

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzo(g)(1)benzothiopyrano(4,3-b)indole, 3-(trifluoromethyl)-
3-(Trifluoromethyl)benzo[g][1]benzothiopyrano[4,3-b]indole
Benzo[g][1]benzothiopyrano[4,3-b]indole, 3-(trifluoromethyl)-
52833-80-4 Active CAS-RN
3-(Trifluoromethyl)benzo(g)(1)benzothiopyrano(4,3-b)indole
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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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