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11H-Indeno(1,2-b)quinolin-11-one, 10-(isopropylamino)-, monohydrochloride
104785-14-0 | DTXSID60146731

Searched by CAS-RN: Found 1 result for '104785-14-0'.

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Intrinsic Properties

Molecular Formula: C19H17ClN2O

Average Mass: 324.81 g/mol

Monoisotopic Mass: 324.102941 g/mol

Structural Identifiers

IUPAC Name: 10-[(Propan-2-yl)amino]-11H-indeno[1,2-b]quinolin-11-one--hydrogen chloride (1/1)

SMILES: Cl.CC(C)NC1=C2C(=O)C3=CC=CC=C3C2=NC2=CC=CC=C12

InChI String: InChI=1S/C19H16N2O.ClH/c1-11(2)20-18-14-9-5-6-10-15(14)21-17-12-7-3-4-8-13(12)19(22)16(17)18;/h3-11H,1-2H3,(H,20,21);1H

InChIKey: LRSNDWSMYAAFDT-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/DTXSID60146731 (accessed May 21, 2018), 11H-Indeno(1,2-b)quinolin-11-one, 10-(isopropylamino)-, 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

-

3.95 (4)

-

4.08

-

2.99 to 4.68

-

Water Solubility

-

3.83e-05 (3)

-

7.41e-06

-

4.34e-07 to 1.07e-04

mol/L

Density

-

1.27 (2)

-

1.27

-

1.25 to 1.28

g/cm^3

Flash Point

-

249 (2)

-

249

-

237 to 261

°C

Melting Point

-

200 (3)

-

192

-

191 to 216

°C

Boiling Point

-

416 (4)

-

416

-

325 to 508

°C

Surface Tension

-

63.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.54e-10 (4)

-

2.06e-10

-

6.41e-11 to 1.74e-09

mmHg

LogKoa: Octanol-Air

-

10.5 (1)

- - - - -

Henry's Law

-

2.61e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.72 (1)

- - - - -

Molar Refractivity

-

88.7 (1)

- - - -

cm^3

Molar Volume

-

225 (1)

- - - -

cm^3

Polarizability

-

35.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.95 (4)

4.08

2.99 to 4.68

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.99

Not Available

Available

ACD/Labs Consensus

4.64

Not Available

Not Available

ACD/Labs

4.68

Not Available

Not Available

OPERA

3.51

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.83e-05 (3)

7.41e-06

4.34e-07 to 1.07e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.41e-06 mol/L

Not Available

Available

OPERA

1.07e-04 mol/L

OPERA Model Report

Available

TEST

4.34e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.25 to 1.28

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.25 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

249 (2)

249

237 to 261

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

261 °C

Not Available

Not Available

TEST

237 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

200 (3)

192

191 to 216

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

191 °C

Not Available

Available

OPERA

216 °C

OPERA Model Report

Available

TEST

192 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

416 (4)

416

325 to 508

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

325 °C

Not Available

Available

ACD/Labs

508 °C

Not Available

Not Available

OPERA

414 °C

OPERA Model Report

Available

TEST

419 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

63.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.54e-10 (4)

2.06e-10

6.41e-11 to 1.74e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.41e-11 mmHg

Not Available

Available

ACD/Labs

1.91e-10 mmHg

Not Available

Not Available

OPERA

1.74e-09 mmHg

OPERA Model Report

Available

TEST

2.20e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.5

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.61e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.61e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.72

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

88.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

88.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

225 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

225 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

35.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

416000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.52e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

12.6 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.04 (1)

- - - -

days

Bioconcentration Factor

-

48.2 (3)

-

19.1

-

2.28e-03 to 126

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

416000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

416000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.52e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.52e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

12.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.6 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.04 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

48.2 (3)

19.1

2.28e-03 to 126

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.28e-03

Not Available

Available

OPERA

19.1

OPERA Model Report

Available

TEST

126

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
11H-Indeno(1,2-b)quinolin-11-one, 10-(isopropylamino)-, monohydrochloride
10-[(Propan-2-yl)amino]-11H-indeno[1,2-b]quinolin-11-one--hydrogen chloride (1/1)
11H-Indeno[1,2-b]quinolin-11-one, 10-[(1-methylethyl)amino]-, hydrochloride (1:1)
104785-14-0 Active CAS-RN
11H-Indeno(1,2-b)quinolin-11-one, 10-((1-methylethyl)amino)-, monohydrochloride
10-(Isopropylamino)-11H-indeno(1,2-b)quinolin-11-one 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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