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Carbazole, 3-chloro-9-(3-dimethylaminopropyl)-, oxalate
41734-73-0 | DTXSID10194545

Searched by CAS-RN: Found 1 result for '41734-73-0'.

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Intrinsic Properties

Molecular Formula: C19H21ClN2O4

Average Mass: 376.84 g/mol

Monoisotopic Mass: 376.118985 g/mol

Structural Identifiers

IUPAC Name: 3-(3-Chloro-9H-carbazol-9-yl)-N,N-dimethylpropan-1-aminium hydrogen ethanedioate

SMILES: OC(=O)C([O-])=O.C[NH+](C)CCCN1C2=CC=CC=C2C2=C1C=CC(Cl)=C2

InChI String: InChI=1S/C17H19ClN2.C2H2O4/c1-19(2)10-5-11-20-16-7-4-3-6-14(16)15-12-13(18)8-9-17(15)20;3-1(4)2(5)6/h3-4,6-9,12H,5,10-11H2,1-2H3;(H,3,4)(H,5,6)

InChIKey: ZBCOWAGFAVHZHK-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/DTXSID10194545 (accessed June 21, 2018), Carbazole, 3-chloro-9-(3-dimethylaminopropyl)-, oxalate

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

-

4.19 (4)

-

4.90

-

2.03 to 4.96

-

Water Solubility

-

4.21e-05 (3)

-

2.07e-05

-

5.77e-06 to 9.97e-05

mol/L

Density

-

1.18 (2)

-

1.18

-

1.15 to 1.21

g/cm^3

Flash Point

-

221 (2)

-

221

-

214 to 228

°C

Melting Point

-

133 (3)

-

128

-

100 to 170

°C

Boiling Point

-

368 (4)

-

351

-

340 to 431

°C

Surface Tension

-

40.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

134 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

3.97e-07 (4)

-

1.22e-07

-

6.16e-08 to 1.28e-06

mmHg

LogKoa: Octanol-Air

-

9.67 (1)

- - - - -

Henry's Law

-

3.91e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

85.4 (1)

- - - -

cm^3

Molar Volume

-

250 (1)

- - - -

cm^3

Polarizability

-

33.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.19 (4)

4.90

2.03 to 4.96

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.03

Not Available

Available

ACD/Labs Consensus

4.96

Not Available

Not Available

ACD/Labs

4.96

Not Available

Not Available

OPERA

4.83

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.21e-05 (3)

2.07e-05

5.77e-06 to 9.97e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.77e-06 mol/L

Not Available

Available

OPERA

9.97e-05 mol/L

OPERA Model Report

Available

TEST

2.07e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.18 (2)

1.18

1.15 to 1.21

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.15 g/cm^3

Not Available

Not Available

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

221 (2)

221

214 to 228

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

214 °C

Not Available

Not Available

TEST

228 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

133 (3)

128

100 to 170

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

170 °C

Not Available

Available

OPERA

128 °C

OPERA Model Report

Available

TEST

100 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

368 (4)

351

340 to 431

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

341 °C

Not Available

Available

ACD/Labs

431 °C

Not Available

Not Available

OPERA

340 °C

OPERA Model Report

Available

TEST

361 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

134 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

134 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.97e-07 (4)

1.22e-07

6.16e-08 to 1.28e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.16e-08 mmHg

Not Available

Available

ACD/Labs

1.24e-07 mmHg

Not Available

Not Available

OPERA

1.28e-06 mmHg

OPERA Model Report

Available

TEST

1.20e-07 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

3.91e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.91e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

85.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

85.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

250 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

250 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3530 (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)

-

2.24 (1)

- - - -

days

Bioconcentration Factor

-

3840 (3)

-

159

-

128 to 11200

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3530 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3530 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

2.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.24 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3840 (3)

159

128 to 11200

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

11200

Not Available

Available

OPERA

128

OPERA Model Report

Available

TEST

159

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Carbazole, 3-chloro-9-(3-dimethylaminopropyl)-, oxalate
3-(3-Chloro-9H-carbazol-9-yl)-N,N-dimethylpropan-1-aminium hydrogen ethanedioate
9H-Carbazole-9-propanamine, 3-chloro-N,N-dimethyl-, ethanedioate (1:1)
41734-73-0 Active CAS-RN
9H-Carbazol-9-propanamine, 3-chloro-N,N-dimethyl-, oxalate
3-Chloro-9-(3-dimethylaminopropyl)carbazole oxalate
Propylamine, 3-(3-chlorocarbazol-9-yl)-N,N-dimethyl-, oxalate
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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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