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N-(1,1-Dimethylethyl)-4-nitrobenzenamine
4138-38-9 | DTXSID10194323

Searched by CAS-RN: Found 1 result for '4138-38-9'.

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Intrinsic Properties

Molecular Formula: C10H14N2O2

Average Mass: 194.234 g/mol

Monoisotopic Mass: 194.105528 g/mol

Structural Identifiers

IUPAC Name: N-tert-Butyl-4-nitroaniline

SMILES: CC(C)(C)NC1=CC=C(C=C1)[N+]([O-])=O

InChI String: InChI=1S/C10H14N2O2/c1-10(2,3)11-8-4-6-9(7-5-8)12(13)14/h4-7,11H,1-3H3

InChIKey: UTMISJPMGAMQPR-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/DTXSID10194323 (accessed June 23, 2018), N-(1,1-Dimethylethyl)-4-nitrobenzenamine

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

-

2.77 (5)

-

3.11

-

1.48 to 3.38

-

Water Solubility

-

5.97e-04 (4)

-

5.37e-04

-

3.12e-04 to 1.00e-03

mol/L

Density

-

1.21 (1)

- - - -

g/cm^3

Flash Point

-

148 (2)

-

148

-

144 to 151

°C

Melting Point

-

103 (4)

-

88.6

-

84.1 to 151

°C

Boiling Point

-

295 (5)

-

293

-

274 to 314

°C

Thermal Conductivity

-

143 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.13e-04 (4)

-

2.39e-04

-

4.72e-06 to 1.97e-03

mmHg

Viscosity

-

5.83 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.44 (1)

- - - - -

Henry's Law

-

8.73e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.77 (5)

3.11

1.48 to 3.38

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.38

Not Available

Not Available

NICEATM

2.63

Not Available

Available

ACD/Labs Consensus

3.11

Not Available

Not Available

ACD/Labs

3.27

Not Available

Not Available

OPERA

1.48

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.97e-04 (4)

5.37e-04

3.12e-04 to 1.00e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.12e-04 mol/L

Not Available

Not Available

NICEATM

1.00e-03 mol/L

Not Available

Available

OPERA

6.30e-04 mol/L

OPERA Model Report

Available

TEST

4.45e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

148 (2)

148

144 to 151

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

144 °C

Not Available

Not Available

TEST

151 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

103 (4)

88.6

84.1 to 151

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

84.1 °C

Not Available

Not Available

NICEATM

151 °C

Not Available

Available

OPERA

90.9 °C

OPERA Model Report

Available

TEST

86.3 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

295 (5)

293

274 to 314

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

291 °C

Not Available

Not Available

NICEATM

274 °C

Not Available

Available

ACD/Labs

314 °C

Not Available

Not Available

OPERA

302 °C

OPERA Model Report

Available

TEST

293 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

143 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

143 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.13e-04 (4)

2.39e-04

4.72e-06 to 1.97e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.84e-06 mmHg

Not Available

Available

ACD/Labs

4.73e-04 mmHg

Not Available

Not Available

OPERA

1.97e-03 mmHg

OPERA Model Report

Available

TEST

4.72e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

5.83 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

5.83 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.44

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.73e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.73e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

280 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.24e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.82 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.09e-01 (1)

- - - -

days

Bioconcentration Factor

-

20.2 (3)

-

19.3

-

5.85 to 35.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

280 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

280 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.24e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.24e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.82 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.09e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.09e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

20.2 (3)

19.3

5.85 to 35.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.85

Not Available

Available

OPERA

19.3

OPERA Model Report

Available

TEST

35.4

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-(1,1-Dimethylethyl)-4-nitrobenzenamine
N-tert-Butyl-4-nitroaniline
Benzenamine, N-(1,1-dimethylethyl)-4-nitro-
4138-38-9 Active CAS-RN
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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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