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Indene-3-ethylamine, 5(or 6)-chloro-2-(p-chlorophenyl)-N,N-dimethyl-, hydrochloride
25640-85-1 | DTXSID00180331

Searched by CAS-RN: Found 1 result for '25640-85-1'.

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Intrinsic Properties

Molecular Formula: C19H20Cl3N

Average Mass: 368.73 g/mol

Monoisotopic Mass: 367.066133 g/mol

Structural Identifiers

IUPAC Name: 2-[5-Chloro-2-(4-chlorophenyl)-1H-inden-3-yl]-N,N-dimethylethan-1-amine--hydrogen chloride (1/1)

SMILES: Cl.CN(C)CCC1=C(CC2=C1C=C(Cl)C=C2)C1=CC=C(Cl)C=C1

InChI String: InChI=1S/C19H19Cl2N.ClH/c1-22(2)10-9-17-18(13-3-6-15(20)7-4-13)11-14-5-8-16(21)12-19(14)17;/h3-8,12H,9-11H2,1-2H3;1H

InChIKey: VPJWUMDUTRRXGF-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/DTXSID00180331 (accessed July 19, 2018), Indene-3-ethylamine, 5(or 6)-chloro-2-(p-chlorophenyl)-N,N-dimethyl-, hydrochloride

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

-

5.40 (4)

-

5.40

-

3.95 to 6.85

-

Water Solubility

-

6.40e-05 (3)

-

1.51e-05

-

4.26e-06 to 1.73e-04

mol/L

Density

-

1.18 (1)

- - - -

g/cm^3

Flash Point

-

207 (2)

-

207

-

205 to 209

°C

Melting Point

-

147 (3)

-

147

-

94.9 to 198

°C

Boiling Point

-

370 (4)

-

380

-

305 to 416

°C

Vapor Pressure

-

6.24e-07 (4)

-

4.54e-07

-

5.42e-08 to 1.54e-06

mmHg

Viscosity

-

37.7 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

3.25e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.40 (4)

5.40

3.95 to 6.85

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.95

Not Available

Available

ACD/Labs Consensus

6.14

Not Available

Not Available

ACD/Labs

6.85

Not Available

Not Available

OPERA

4.66

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.40e-05 (3)

1.51e-05

4.26e-06 to 1.73e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.73e-04 mol/L

Not Available

Available

OPERA

1.51e-05 mol/L

OPERA Model Report

Available

TEST

4.26e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.18 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

207 (2)

207

205 to 209

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

205 °C

Not Available

Not Available

TEST

209 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

147 (3)

147

94.9 to 198

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

147 °C

Not Available

Available

OPERA

198 °C

OPERA Model Report

Available

TEST

94.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

370 (4)

380

305 to 416

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

305 °C

Not Available

Available

ACD/Labs

416 °C

Not Available

Not Available

OPERA

377 °C

OPERA Model Report

Available

TEST

383 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.24e-07 (4)

4.54e-07

5.42e-08 to 1.54e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.54e-06 mmHg

Not Available

Available

ACD/Labs

4.08e-07 mmHg

Not Available

Not Available

OPERA

5.00e-07 mmHg

OPERA Model Report

Available

TEST

5.42e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

37.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

37.7 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.25e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.25e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

5690 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.26e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.70 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.85 (1)

- - - -

days

Bioconcentration Factor

-

1910000 (3)

-

1100

-

249 to 5740000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

5690 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5690 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.26e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.26e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.70 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.85 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1910000 (3)

1100

249 to 5740000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5740000

Not Available

Available

OPERA

1100

OPERA Model Report

Available

TEST

249

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Indene-3-ethylamine, 5(or 6)-chloro-2-(p-chlorophenyl)-N,N-dimethyl-, hydrochloride
2-[5-Chloro-2-(4-chlorophenyl)-1H-inden-3-yl]-N,N-dimethylethan-1-amine--hydrogen chloride (1/1)
1H-Indene-3-ethanamine, 5-chloro-2-(4-chlorophenyl)-N,N-dimethyl-, hydrochloride (1:1)
25640-85-1 Active CAS-RN
5(or 6)-Chloro-2-(p-chlorophenyl)-N,N-dimethylindene-3-ethylamine hydrochloride
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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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