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9H-Carbazol-3-amine, 1,4-dimethyl-6-methoxy-
129117-54-0 | DTXSID80156074

Searched by CAS-RN: Found 1 result for '129117-54-0'.

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Intrinsic Properties

Molecular Formula: C15H16N2O

Average Mass: 240.306 g/mol

Monoisotopic Mass: 240.126263 g/mol

Structural Identifiers

IUPAC Name: 6-Methoxy-1,4-dimethyl-9H-carbazol-3-amine

SMILES: COC1=CC2=C(NC3=C2C(C)=C(N)C=C3C)C=C1

InChI String: InChI=1S/C15H16N2O/c1-8-6-12(16)9(2)14-11-7-10(18-3)4-5-13(11)17-15(8)14/h4-7,17H,16H2,1-3H3

InChIKey: WCLIWSYBYPGKRS-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/DTXSID80156074 (accessed May 21, 2018), 9H-Carbazol-3-amine, 1,4-dimethyl-6-methoxy-

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

-

2.80 (5)

-

3.27

-

1.91 to 3.49

-

Water Solubility

-

1.20e-03 (4)

-

7.83e-06

-

5.40e-06 to 4.78e-03

mol/L

Density

-

1.24 (2)

-

1.24

-

1.23 to 1.24

g/cm^3

Flash Point

-

244 (2)

-

244

-

243 to 244

°C

Melting Point

-

171 (4)

-

184

-

87.2 to 231

°C

Boiling Point

-

412 (5)

-

430

-

338 to 480

°C

Surface Tension

-

55.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.43e-07 (4)

-

6.79e-09

-

4.62e-10 to 5.58e-07

mmHg

LogKoa: Octanol-Air

-

9.25 (1)

- - - - -

Henry's Law

-

9.31e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.72 (1)

- - - - -

Molar Refractivity

-

76.9 (1)

- - - -

cm^3

Molar Volume

-

195 (1)

- - - -

cm^3

Polarizability

-

30.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.80 (5)

3.27

1.91 to 3.49

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.49

Not Available

Not Available

NICEATM

2.08

Not Available

Available

ACD/Labs Consensus

3.27

Not Available

Not Available

ACD/Labs

3.27

Not Available

Not Available

OPERA

1.91

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.20e-03 (4)

7.83e-06

5.40e-06 to 4.78e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.05e-06 mol/L

Not Available

Not Available

NICEATM

6.60e-06 mol/L

Not Available

Available

OPERA

4.78e-03 mol/L

OPERA Model Report

Available

TEST

5.40e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (2)

1.24

1.23 to 1.24

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.23 g/cm^3

Not Available

Not Available

TEST

1.24 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

244 (2)

244

243 to 244

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

244 °C

Not Available

Not Available

TEST

243 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

171 (4)

184

87.2 to 231

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

174 °C

Not Available

Not Available

NICEATM

193 °C

Not Available

Available

TEST

231 °C

TEST Report

Not Available

OPERA

87.2 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

412 (5)

430

338 to 480

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

430 °C

Not Available

Not Available

NICEATM

338 °C

Not Available

Available

ACD/Labs

480 °C

Not Available

Not Available

TEST

451 °C

TEST Report

Not Available

OPERA

362 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.43e-07 (4)

6.79e-09

4.62e-10 to 5.58e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.58e-07 mmHg

Not Available

Available

ACD/Labs

2.29e-09 mmHg

Not Available

Not Available

TEST

1.13e-08 mmHg

TEST Report

Not Available

OPERA

4.62e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.25

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.31e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.31e-08 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

76.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

195 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

195 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

30.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

7580 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.66e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.10 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.78 (1)

- - - -

days

Bioconcentration Factor

-

53.4 (3)

-

36.9

-

22.5 to 101

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

7580 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7580 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.66e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.10 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.78 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

53.4 (3)

36.9

22.5 to 101

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

101

Not Available

Available

TEST

22.5

TEST Report

Not Available

OPERA

36.9

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
9H-Carbazol-3-amine, 1,4-dimethyl-6-methoxy-
6-Methoxy-1,4-dimethyl-9H-carbazol-3-amine
9H-Carbazol-3-amine, 6-methoxy-1,4-dimethyl-
129117-54-0 Active CAS-RN
1,4-Dimethyl-6-methoxy-3-aminocarbazole
1,4-Dimethyl-6-methoxy-9H-carbazol-3-amine
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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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