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4H-Cyclopenta(b)quinoline, 1,2-dihydro-4-methyl-3-(4-methyl-1-piperazinyl)acetyl-
57690-23-0 | DTXSID10206394

Searched by CAS-RN: Found 1 result for '57690-23-0'.

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Intrinsic Properties

Molecular Formula: C20H25N3O

Average Mass: 323.44 g/mol

Monoisotopic Mass: 323.199762 g/mol

Structural Identifiers

IUPAC Name: 1-(4-Methyl-2,4-dihydro-1H-cyclopenta[b]quinolin-3-yl)-2-(4-methylpiperazin-1-yl)ethan-1-one

SMILES: CN1CCN(CC(=O)C2=C3N(C)C4=CC=CC=C4C=C3CC2)CC1

InChI String: InChI=1S/C20H25N3O/c1-21-9-11-23(12-10-21)14-19(24)17-8-7-16-13-15-5-3-4-6-18(15)22(2)20(16)17/h3-6,13H,7-12,14H2,1-2H3

InChIKey: JUDQVVBNFVIUGE-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/DTXSID10206394 (accessed June 21, 2018), 4H-Cyclopenta(b)quinoline, 1,2-dihydro-4-methyl-3-(4-methyl-1-piperazinyl)acetyl-

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

-

2.24 (5)

-

2.23

-

1.93 to 2.63

-

Water Solubility

-

2.11e-03 (4)

-

1.05e-03

-

2.70e-04 to 6.05e-03

mol/L

Density

-

1.19 (1)

- - - -

g/cm^3

Flash Point

-

232 (2)

-

232

-

222 to 243

°C

Melting Point

-

147 (4)

-

141

-

124 to 181

°C

Boiling Point

-

393 (5)

-

385

-

310 to 504

°C

Vapor Pressure

-

2.78e-08 (4)

-

2.14e-08

-

2.71e-10 to 6.82e-08

mmHg

LogKoa: Octanol-Air

-

11.6 (1)

- - - - -

Henry's Law

-

2.21e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.24 (5)

2.23

1.93 to 2.63

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.63

Not Available

Not Available

NICEATM

2.10

Not Available

Available

ACD/Labs Consensus

2.23

Not Available

Not Available

ACD/Labs

1.93

Not Available

Not Available

OPERA

2.31

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.11e-03 (4)

1.05e-03

2.70e-04 to 6.05e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.60e-03 mol/L

Not Available

Not Available

NICEATM

6.05e-03 mol/L

Not Available

Available

OPERA

5.00e-04 mol/L

OPERA Model Report

Available

TEST

2.70e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.19 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

232 (2)

232

222 to 243

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

222 °C

Not Available

Not Available

TEST

243 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

147 (4)

141

124 to 181

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

181 °C

Not Available

Not Available

NICEATM

135 °C

Not Available

Available

OPERA

124 °C

OPERA Model Report

Available

TEST

147 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

393 (5)

385

310 to 504

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

433 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

504 °C

Not Available

Not Available

OPERA

332 °C

OPERA Model Report

Available

TEST

385 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.78e-08 (4)

2.14e-08

2.71e-10 to 6.82e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.71e-10 mmHg

Not Available

Available

ACD/Labs

2.79e-10 mmHg

Not Available

Not Available

OPERA

6.82e-08 mmHg

OPERA Model Report

Available

TEST

4.26e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.21e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.21e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

499 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.33e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.14 (1)

- - - -

days

Bioconcentration Factor

-

18.2 (3)

-

12.8

-

2.64 to 39.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

499 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

499 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.33e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.33e-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

2.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.14 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

18.2 (3)

12.8

2.64 to 39.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.64

Not Available

Available

OPERA

12.8

OPERA Model Report

Available

TEST

39.2

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4H-Cyclopenta(b)quinoline, 1,2-dihydro-4-methyl-3-(4-methyl-1-piperazinyl)acetyl-
1-(4-Methyl-2,4-dihydro-1H-cyclopenta[b]quinolin-3-yl)-2-(4-methylpiperazin-1-yl)ethan-1-one
Ethanone, 1-(2,4-dihydro-4-methyl-1H-cyclopenta[b]quinolin-3-yl)-2-(4-methyl-1-piperazinyl)-
57690-23-0 Active CAS-RN
BRN 0627390
1,2-Dihydro-4-methyl-3-(4-methyl-1-piperazinyl)acetyl 4H-cyclopenta(b)quinoline
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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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