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Thiopyrano(4,3-b)indole, 1,3,4,5-tetrahydro-5-(3-(dimethylamino)propyl)-7(or 9)-(trifluoromethyl)-, monohydrochloride
29465-17-6 | DTXSID40183669

Searched by CAS-RN: Found 1 result for '29465-17-6'.

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Intrinsic Properties

Molecular Formula: C17H22ClF3N2OS

Average Mass: 394.88 g/mol

Monoisotopic Mass: 394.109347 g/mol

Structural Identifiers

IUPAC Name: N,N-Dimethyl-3-{7-[(trifluoromethyl)sulfanyl]-3,4-dihydropyrano[4,3-b]indol-5(1H)-yl}propan-1-amine--hydrogen chloride (1/1)

SMILES: Cl.CN(C)CCCN1C2=C(COCC2)C2=C1C=C(SC(F)(F)F)C=C2

InChI String: InChI=1S/C17H21F3N2OS.ClH/c1-21(2)7-3-8-22-15-6-9-23-11-14(15)13-5-4-12(10-16(13)22)24-17(18,19)20;/h4-5,10H,3,6-9,11H2,1-2H3;1H

InChIKey: CMUALNNWTORJQQ-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/DTXSID40183669 (accessed April 25, 2018), Thiopyrano(4,3-b)indole, 1,3,4,5-tetrahydro-5-(3-(dimethylamino)propyl)-7(or 9)-(trifluoromethyl)-, monohydrochloride

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

-

3.89 (4)

-

4.12

-

2.90 to 4.41

-

Water Solubility

-

7.91e-05 (3)

-

1.85e-05

-

9.62e-06 to 2.09e-04

mol/L

Density

-

1.29 (1)

- - - -

g/cm^3

Flash Point

-

218 (2)

-

218

-

207 to 228

°C

Melting Point

-

159 (3)

-

184

-

96.8 to 195

°C

Boiling Point

-

362 (4)

-

363

-

306 to 418

°C

Vapor Pressure

-

1.19e-07 (4)

-

7.12e-08

-

2.11e-10 to 3.32e-07

mmHg

LogKoa: Octanol-Air

-

9.67 (1)

- - - - -

Henry's Law

-

3.09e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.89 (4)

4.12

2.90 to 4.41

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.90

Not Available

Available

ACD/Labs Consensus

4.41

Not Available

Not Available

ACD/Labs

4.01

Not Available

Not Available

OPERA

4.24

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.91e-05 (3)

1.85e-05

9.62e-06 to 2.09e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.85e-05 mol/L

Not Available

Available

OPERA

2.09e-04 mol/L

OPERA Model Report

Available

TEST

9.62e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.29 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

218 (2)

218

207 to 228

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

207 °C

Not Available

Not Available

TEST

228 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

159 (3)

184

96.8 to 195

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

184 °C

Not Available

Available

OPERA

195 °C

OPERA Model Report

Available

TEST

96.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

362 (4)

363

306 to 418

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

306 °C

Not Available

Available

ACD/Labs

418 °C

Not Available

Not Available

OPERA

349 °C

OPERA Model Report

Available

TEST

377 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.19e-07 (4)

7.12e-08

2.11e-10 to 3.32e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.11e-10 mmHg

Not Available

Available

ACD/Labs

3.32e-07 mmHg

Not Available

Not Available

OPERA

7.53e-08 mmHg

OPERA Model Report

Available

TEST

6.70e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.67

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.09e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.09e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3740 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.87 (1)

- - - -

days

Bioconcentration Factor

-

4420000 (3)

-

153

-

102 to 13300000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3740 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3740 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 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

1.87 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.87 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4420000 (3)

153

102 to 13300000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

13300000

Not Available

Available

OPERA

102

OPERA Model Report

Available

TEST

153

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Thiopyrano(4,3-b)indole, 1,3,4,5-tetrahydro-5-(3-(dimethylamino)propyl)-7(or 9)-(trifluoromethyl)-, monohydrochloride
N,N-Dimethyl-3-{7-[(trifluoromethyl)sulfanyl]-3,4-dihydropyrano[4,3-b]indol-5(1H)-yl}propan-1-amine--hydrogen chloride (1/1)
Pyrano[4,3-b]indole-5(1H)-propanamine, 3,4-dihydro-N,N-dimethyl-7-[(trifluoromethyl)thio]-, hydrochloride (1:1)
29465-17-6 Active CAS-RN
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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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