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(9,9'-Bianthracene)-2,2',7,7'-tetramine, N,N,N',N',N'',N'',N''',N'''-octamethyl-
60683-51-4 | DTXSID50209501

Searched by CAS-RN: Found 1 result for '60683-51-4'.

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Intrinsic Properties

Molecular Formula: C36H38N4

Average Mass: 526.728 g/mol

Monoisotopic Mass: 526.309647 g/mol

Structural Identifiers

IUPAC Name: N2,N2,N~2'~,N~2'~,N7,N7,N~7'~,N~7'~-Octamethyl[9,9'-bianthracene]-2,2',7,7'-tetramine

SMILES: CN(C)C1=CC2=C(C3=C(C=CC(=C3)N(C)C)C=C2C=C1)C1=C2C=C(C=CC2=CC2=C1C=C(C=C2)N(C)C)N(C)C

InChI String: InChI=1S/C36H38N4/c1-37(2)27-13-9-23-17-24-10-14-28(38(3)4)20-32(24)35(31(23)19-27)36-33-21-29(39(5)6)15-11-25(33)18-26-12-16-30(40(7)8)22-34(26)36/h9-22H,1-8H3

InChIKey: LQVADHGJVQKNKZ-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/DTXSID50209501 (accessed June 23, 2018), (9,9'-Bianthracene)-2,2',7,7'-tetramine, N,N,N',N',N'',N'',N''',N'''-octamethyl-

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

-

8.03 (5)

-

8.44

-

5.36 to 9.34

-

Water Solubility

-

3.43e-07 (4)

-

1.51e-07

-

1.04e-12 to 1.07e-06

mol/L

Density

-

1.15 (2)

-

1.15

-

1.11 to 1.19

g/cm^3

Flash Point

-

339 (2)

-

339

-

299 to 378

°C

Melting Point

-

239 (4)

-

241

-

165 to 309

°C

Boiling Point

-

611 (5)

-

659

-

483 to 712

°C

Surface Tension

-

54.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.04e-11 (4)

-

1.16e-11

-

0.0 to 5.84e-11

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

1.66e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.74 (1)

- - - - -

Molar Refractivity

-

179 (1)

- - - -

cm^3

Molar Volume

-

443 (1)

- - - -

cm^3

Polarizability

-

71.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

8.03 (5)

8.44

5.36 to 9.34

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.17

Not Available

Not Available

NICEATM

5.36

Not Available

Available

ACD/Labs Consensus

8.44

Not Available

Not Available

ACD/Labs

9.34

Not Available

Not Available

OPERA

7.86

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.43e-07 (4)

1.51e-07

1.04e-12 to 1.07e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.04e-12 mol/L

Not Available

Not Available

NICEATM

1.56e-07 mol/L

Not Available

Available

OPERA

1.07e-06 mol/L

OPERA Model Report

Available

TEST

1.46e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.15 (2)

1.15

1.11 to 1.19

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.19 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

339 (2)

339

299 to 378

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

299 °C

Not Available

Not Available

TEST

378 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

239 (4)

241

165 to 309

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

309 °C

Not Available

Not Available

NICEATM

256 °C

Not Available

Available

OPERA

165 °C

OPERA Model Report

Available

TEST

226 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

611 (5)

659

483 to 712

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

706 °C

Not Available

Not Available

NICEATM

493 °C

Not Available

Available

ACD/Labs

712 °C

Not Available

Not Available

OPERA

483 °C

OPERA Model Report

Available

TEST

659 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

54.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.04e-11 (4)

1.16e-11

0.0 to 5.84e-11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.30e-11 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

5.84e-11 mmHg

OPERA Model Report

Available

TEST

1.52e-13 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

1.66e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.66e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.74 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.74

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

179 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

179 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

443 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

443 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

71.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

30900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.89e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

108 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.54 (1)

- - - -

days

Bioconcentration Factor

-

772 (3)

-

129

-

57.8 to 2130

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

30900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

30900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.89e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.89e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

108 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

108 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

772 (3)

129

57.8 to 2130

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2130

Not Available

Available

OPERA

129

OPERA Model Report

Available

TEST

57.8

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(9,9'-Bianthracene)-2,2',7,7'-tetramine, N,N,N',N',N'',N'',N''',N'''-octamethyl-
N2,N2,N~2'~,N~2'~,N7,N7,N~7'~,N~7'~-Octamethyl[9,9'-bianthracene]-2,2',7,7'-tetramine
[9,9'-Bianthracene]-2,2',7,7'-tetramine, N2,N2,N~2'~,N~2'~,N7,N7,N~7'~,N~7'~-octamethyl-
60683-51-4 Active CAS-RN
N,N,N',N',N'',N'',N''',N'''-Octamethyl-(9,9'-bianthracene)-2,2',7,7'-tetramine
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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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