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[1,1'-Biphenyl]-4,4'-diamine, N,N'-bis(3-methylphenyl)-N,N'-diphenyl-
65181-78-4 | DTXSID6070275

Searched by CAS-RN: Found 1 result for '65181-78-4'.

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Intrinsic Properties

Molecular Formula: C38H32N2

Average Mass: 516.688 g/mol

Monoisotopic Mass: 516.256549 g/mol

Structural Identifiers

IUPAC Name: N4,N~4'~-Bis(3-methylphenyl)-N4,N~4'~-diphenyl[1,1'-biphenyl]-4,4'-diamine

SMILES: CC1=CC(=CC=C1)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC(C)=C1

InChI String: InChI=1S/C38H32N2/c1-29-11-9-17-37(27-29)39(33-13-5-3-6-14-33)35-23-19-31(20-24-35)32-21-25-36(26-22-32)40(34-15-7-4-8-16-34)38-18-10-12-30(2)28-38/h3-28H,1-2H3

InChIKey: OGGKVJMNFFSDEV-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/DTXSID6070275 (accessed July 23, 2018), [1,1'-Biphenyl]-4,4'-diamine, N,N'-bis(3-methylphenyl)-N,N'-diphenyl-

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 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

9.58 (5)

-

9.96

-

5.76 to 11.9

-

Water Solubility

-

1.07e-06 (4)

-

5.27e-07

-

4.58e-13 to 3.22e-06

mol/L

Density

-

1.11 (2)

-

1.11

-

1.07 to 1.15

g/cm^3

Flash Point

-

295 (2)

-

295

-

286 to 303

°C

Melting Point

-

207 (4)

-

186

-

167 to 291

°C

Boiling Point

-

559 (5)

-

550

-

437 to 680

°C

Surface Tension

-

50.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.04e-09 (4)

-

1.29e-10

-

0.0 to 7.90e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

5.24e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

168 (1)

- - - -

cm^3

Molar Volume

-

450 (1)

- - - -

cm^3

Polarizability

-

66.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.58 (5)

9.96

5.76 to 11.9

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

11.0

Not Available

Not Available

NICEATM

5.76

Not Available

Available

ACD/Labs Consensus

9.96

Not Available

Not Available

ACD/Labs

11.9

Not Available

Not Available

OPERA

9.24

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.07e-06 (4)

5.27e-07

4.58e-13 to 3.22e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.58e-13 mol/L

Not Available

Not Available

NICEATM

6.51e-07 mol/L

Not Available

Available

OPERA

3.22e-06 mol/L

OPERA Model Report

Available

TEST

4.03e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (2)

1.11

1.07 to 1.15

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.15 g/cm^3

Not Available

Not Available

TEST

1.07 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

295 (2)

295

286 to 303

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

303 °C

Not Available

Not Available

TEST

286 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

207 (4)

186

167 to 291

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

291 °C

Not Available

Not Available

NICEATM

189 °C

Not Available

Available

OPERA

167 °C

OPERA Model Report

Available

TEST

183 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

559 (5)

550

437 to 680

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

667 °C

Not Available

Not Available

NICEATM

437 °C

Not Available

Available

ACD/Labs

680 °C

Not Available

Not Available

OPERA

459 °C

OPERA Model Report

Available

TEST

550 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.04e-09 (4)

1.29e-10

0.0 to 7.90e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.90e-09 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

6.02e-11 mmHg

OPERA Model Report

Available

TEST

1.98e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.24e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.24e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

168 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

168 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

450 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

450 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

66.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

101000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.79e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

236 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.25 (1)

- - - -

days

Bioconcentration Factor

-

1070 (3)

-

221

-

52.4 to 2950

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

101000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

101000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.79e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.79e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

236 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

236 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.25 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1070 (3)

221

52.4 to 2950

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2950

Not Available

Available

OPERA

221

OPERA Model Report

Available

TEST

52.4

TEST Report

Not Available

Found 30 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
[1,1'-Biphenyl]-4,4'-diamine, N,N'-bis(3-methylphenyl)-N,N'-diphenyl-
N4,N~4'~-Bis(3-methylphenyl)-N4,N~4'~-diphenyl[1,1'-biphenyl]-4,4'-diamine
[1,1'-Biphenyl]-4,4'-diamine, N,N-bis(3-methylphenyl)-N,N-diphenyl-
65181-78-4 Active CAS-RN
[1,1'-Biphenyl]-4,4'-diamine, N4,N4'-bis(3-methylphenyl)-N4,N4'-diphenyl-
4,4'-Bis[N-(3-methylphenyl)-N-phenylamino]biphenyl
4,4'-Bis[N-phenyl-N-(3-methylphenyl)amino]diphenyl
BIPHENYL(1,1')-4,4-DIAMINE, N,N'-BIS[3- METHYLPHENYL]-N,N'-DIPHENYL-
N,N'-Bis(3-methylphenyl)-N,N'-diphenyl-[1,1'-biphenyl]-4,4'-diamine
N,N'-Bis(3-methylphenyl)-N,N'-diphenyl[1,1'-biphenyl]-4,4'-diamine
N,N'-Bis(3-methylphenyl)-N,N'-diphenylbenzidine
N,N'-Bis(3-methylphenyl)-N,N'-diphenylbiphenyl-4,4'-diamine
N,N'-Bis(3-methylphenyl)-N,N'-diphenylbiphenyle-4,4'-diamine
N,N'-diphenyl-N,N'-bis(3-methylphenyl)-(1,1'-diphenyl)-,4,4'-diamine
N,N'-Diphenyl-N,N'-bis(3-methylphenyl)[1,1'-biphenyl]-4,4'-diamine
N,N'-Diphenyl-N,N'-bis(3-methylphenyl)[1,1'-bisphenyl]-4,4'-diamine
N,N'-Diphenyl-N,N'-bis(3-methylphenyl)-1,1'-biphenyl-4,4'-diamine
N,N'-Diphenyl-N,N-bis(3-methylphenyl)-1,1'-biphenyl-4,4'-diamine
N,N'-Diphenyl-N,N'-bis(3-methylphenyl)-1,1'-diphenyl-4,4'-diamine
N,N'-Diphenyl-N,N'-bis(3-methylphenyl)benzidine
N,N'-Diphenyl-N,N'-bis(3-methylphenyl)-p-benzidine
N,N'-Diphenyl-N,N'-bis(m-tolyl)[1,1'-biphenyl]-4,4'-diamine
N,N'-Diphenyl-N,N'-bis(m-tolyl)benzidine
N,N'-Diphenyl-N,N'-di(3-methylphenyl)-4,4'-diaminobiphenyl
N,N'-Diphenyl-N,N'-di(3-methylphenyl)benzidine
N,N'-Diphenyl-N,N'-di(m-tolyl)benzidine
N,N'-Diphenyl-N,N'-di-m-tolylbiphenyl-4,4'-diamine
Substance S123104
N,N'-Bis(3-methylphenyl)-N,N'-diphenyl-(1,1'-biphenyl)-4,4'-diamine
287099-83-6 Deleted 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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