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1,2-Ethanediamine, N,N-diethyl-N'-11H-pyrido(3,2-a)carbazol-3-yl-, dihydrochloride
127040-44-2 | DTXSID50155377

Searched by CAS-RN: Found 1 result for '127040-44-2'.

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Intrinsic Properties

Molecular Formula: C21H26Cl2N4

Average Mass: 405.37 g/mol

Monoisotopic Mass: 404.153452 g/mol

Structural Identifiers

IUPAC Name: N1,N1-Diethyl-N2-(11H-pyrido[3,2-a]carbazol-3-yl)ethane-1,2-diamine--hydrogen chloride (1/2)

SMILES: Cl.Cl.CCN(CC)CCNC1=NC2=C(C=C1)C1=C(C=C2)C2=CC=CC=C2N1

InChI String: InChI=1S/C21H24N4.2ClH/c1-3-25(4-2)14-13-22-20-12-10-17-19(23-20)11-9-16-15-7-5-6-8-18(15)24-21(16)17;;/h5-12,24H,3-4,13-14H2,1-2H3,(H,22,23);2*1H

InChIKey: SGXHARVEHTWTOG-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/DTXSID50155377 (accessed April 25, 2018), 1,2-Ethanediamine, N,N-diethyl-N'-11H-pyrido(3,2-a)carbazol-3-yl-, dihydrochloride

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

-

3.73 (4)

-

4.26

-

1.62 to 4.76

-

Water Solubility

-

9.35e-04 (3)

-

1.98e-04

-

2.83e-06 to 2.61e-03

mol/L

Density

-

1.23 (2)

-

1.23

-

1.22 to 1.24

g/cm^3

Flash Point

-

304 (2)

-

304

-

297 to 310

°C

Melting Point

-

202 (3)

-

219

-

141 to 246

°C

Boiling Point

-

454 (4)

-

448

-

353 to 568

°C

Surface Tension

-

59.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.96e-09 (4)

-

1.68e-09

-

6.52e-13 to 4.50e-09

mmHg

LogKoa: Octanol-Air

-

9.57 (1)

- - - - -

Henry's Law

-

1.81e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.73 (1)

- - - - -

Molar Refractivity

-

109 (1)

- - - -

cm^3

Molar Volume

-

273 (1)

- - - -

cm^3

Polarizability

-

43.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.73 (4)

4.26

1.62 to 4.76

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.62

Not Available

Available

ACD/Labs Consensus

4.51

Not Available

Not Available

ACD/Labs

4.01

Not Available

Not Available

OPERA

4.76

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.35e-04 (3)

1.98e-04

2.83e-06 to 2.61e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.98e-04 mol/L

Not Available

Available

OPERA

2.61e-03 mol/L

OPERA Model Report

Available

TEST

2.83e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (2)

1.23

1.22 to 1.24

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.22 g/cm^3

Not Available

Not Available

TEST

1.24 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

304 (2)

304

297 to 310

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

297 °C

Not Available

Not Available

TEST

310 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

202 (3)

219

141 to 246

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

219 °C

Not Available

Available

OPERA

141 °C

OPERA Model Report

Available

TEST

246 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

454 (4)

448

353 to 568

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

353 °C

Not Available

Available

ACD/Labs

568 °C

Not Available

Not Available

OPERA

359 °C

OPERA Model Report

Available

TEST

536 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

59.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.96e-09 (4)

1.68e-09

6.52e-13 to 4.50e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.50e-09 mmHg

Not Available

Available

ACD/Labs

6.52e-13 mmHg

Not Available

Not Available

OPERA

3.34e-09 mmHg

OPERA Model Report

Available

TEST

1.39e-11 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.57

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.81e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.81e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.73 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.73

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

109 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

109 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

273 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

273 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

43.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3400 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.78e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.18 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.81 (1)

- - - -

days

Bioconcentration Factor

-

264000 (3)

-

30.2

-

18.5 to 791000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3400 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3400 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.78e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.18 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.81 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

264000 (3)

30.2

18.5 to 791000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

791000

Not Available

Available

TEST

18.5

TEST Report

Not Available

OPERA

30.2

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,2-Ethanediamine, N,N-diethyl-N'-11H-pyrido(3,2-a)carbazol-3-yl-, dihydrochloride
N1,N1-Diethyl-N2-(11H-pyrido[3,2-a]carbazol-3-yl)ethane-1,2-diamine--hydrogen chloride (1/2)
1,2-Ethanediamine, N1,N1-diethyl-N2-11H-pyrido[3,2-a]carbazol-3-yl-, hydrochloride (1:2)
127040-44-2 Active CAS-RN
3-(beta-Diethylaminoethylamino)-11H-pyrido(3,2-a)carbazole dihydrochloride
N,N-Diethyl-N'-11H-pyrido(3,2-a)carbazol-3-yl-1,2-ethanediamine dihydrochloride
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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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