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Benzenamine, 4,4'-methylenebis[N-(2-methyl-2-nitropropyl)-
114136-93-5 | DTXSID2073805

Searched by CAS-RN: Found 1 result for '114136-93-5'.

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Intrinsic Properties

Molecular Formula: C21H28N4O4

Average Mass: 400.479 g/mol

Monoisotopic Mass: 400.211055 g/mol

Structural Identifiers

IUPAC Name: 4,4'-Methylenebis[N-(2-methyl-2-nitropropyl)aniline]

SMILES: CC(C)(CNC1=CC=C(CC2=CC=C(NCC(C)(C)[N+]([O-])=O)C=C2)C=C1)[N+]([O-])=O

InChI String: InChI=1S/C21H28N4O4/c1-20(2,24(26)27)14-22-18-9-5-16(6-10-18)13-17-7-11-19(12-8-17)23-15-21(3,4)25(28)29/h5-12,22-23H,13-15H2,1-4H3

InChIKey: QGHWSLRIZWVDEJ-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/DTXSID2073805 (accessed July 19, 2018), Benzenamine, 4,4'-methylenebis[N-(2-methyl-2-nitropropyl)-

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

SRS/ChemID matched; SRS trust index 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.82 (5)

-

3.92

-

2.87 to 4.26

-

Water Solubility

-

6.61e-06 (4)

-

9.60e-07

-

4.03e-08 to 2.45e-05

mol/L

Density

-

1.24 (2)

-

1.24

-

1.21 to 1.28

g/cm^3

Flash Point

-

298 (2)

-

298

-

276 to 320

°C

Melting Point

-

184 (4)

-

177

-

168 to 216

°C

Boiling Point

-

455 (5)

-

480

-

340 to 605

°C

Surface Tension

-

49.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

159 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.40e-09 (4)

-

7.48e-10

-

1.40e-14 to 2.01e-08

mmHg

LogKoa: Octanol-Air

-

9.49 (1)

- - - - -

Henry's Law

-

4.20e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

115 (1)

- - - -

cm^3

Molar Volume

-

332 (1)

- - - -

cm^3

Polarizability

-

45.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.82 (5)

3.92

2.87 to 4.26

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.26

Not Available

Not Available

NICEATM

2.87

Not Available

Available

ACD/Labs Consensus

4.20

Not Available

Not Available

ACD/Labs

3.92

Not Available

Not Available

OPERA

3.83

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.61e-06 (4)

9.60e-07

4.03e-08 to 2.45e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.10e-07 mol/L

Not Available

Not Available

NICEATM

2.45e-05 mol/L

Not Available

Available

TEST

1.21e-06 mol/L

TEST Report

Not Available

OPERA

4.03e-08 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (2)

1.24

1.21 to 1.28

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.21 g/cm^3

Not Available

Not Available

TEST

1.28 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

298 (2)

298

276 to 320

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

320 °C

Not Available

Not Available

TEST

276 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

184 (4)

177

168 to 216

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

216 °C

Not Available

Not Available

NICEATM

168 °C

Not Available

Available

TEST

175 °C

TEST Report

Not Available

OPERA

178 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

455 (5)

480

340 to 605

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

507 °C

Not Available

Not Available

NICEATM

343 °C

Not Available

Available

ACD/Labs

605 °C

Not Available

Not Available

TEST

480 °C

TEST Report

Not Available

OPERA

340 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

49.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.6 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

159 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

159 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.40e-09 (4)

7.48e-10

1.40e-14 to 2.01e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.01e-08 mmHg

Not Available

Available

ACD/Labs

1.40e-14 mmHg

Not Available

Not Available

TEST

1.49e-09 mmHg

TEST Report

Not Available

OPERA

9.52e-12 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.20e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.20e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

115 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

332 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

332 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

45.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

26100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.93e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.70 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.50e-01 (1)

- - - -

days

Bioconcentration Factor

-

294 (2)

-

294

-

5.39 to 583

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

26100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

26100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.93e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.93e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.70 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.50e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.50e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

294 (2)

294

5.39 to 583

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.39

Not Available

Available

OPERA

583

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzenamine, 4,4'-methylenebis[N-(2-methyl-2-nitropropyl)-
4,4'-Methylenebis[N-(2-methyl-2-nitropropyl)aniline]
114136-93-5 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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