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1H-1,4-Diazepine-5,7(4H,6H)-dione, 2,3-dihydro-1,4-dibenzyl-6,6-diethyl-
61495-82-7 | DTXSID00210460

Searched by CAS-RN: Found 1 result for '61495-82-7'.

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Intrinsic Properties

Molecular Formula: C23H28N2O2

Average Mass: 364.489 g/mol

Monoisotopic Mass: 364.215078 g/mol

Structural Identifiers

IUPAC Name: 1,4-Dibenzyl-6,6-diethyl-1,4-diazepane-5,7-dione

SMILES: CCC1(CC)C(=O)N(CC2=CC=CC=C2)CCN(CC2=CC=CC=C2)C1=O

InChI String: InChI=1S/C23H28N2O2/c1-3-23(4-2)21(26)24(17-19-11-7-5-8-12-19)15-16-25(22(23)27)18-20-13-9-6-10-14-20/h5-14H,3-4,15-18H2,1-2H3

InChIKey: RKALCGQJLGMWKI-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/DTXSID00210460 (accessed May 21, 2018), 1H-1,4-Diazepine-5,7(4H,6H)-dione, 2,3-dihydro-1,4-dibenzyl-6,6-diethyl-

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

-

3.51 (5)

-

3.71

-

2.03 to 4.33

-

Water Solubility

-

8.85e-05 (4)

-

2.86e-05

-

2.79e-06 to 2.94e-04

mol/L

Density

-

1.10 (2)

-

1.10

-

1.10 to 1.11

g/cm^3

Flash Point

-

264 (2)

-

264

-

255 to 273

°C

Melting Point

-

141 (4)

-

119

-

93.2 to 232

°C

Boiling Point

-

446 (5)

-

397

-

351 to 577

°C

Surface Tension

-

43.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.33e-08 (4)

-

1.45e-08

-

2.56e-13 to 1.04e-07

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

2.67e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

107 (1)

- - - -

cm^3

Molar Volume

-

329 (1)

- - - -

cm^3

Polarizability

-

42.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.51 (5)

3.71

2.03 to 4.33

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.33

Not Available

Not Available

NICEATM

2.03

Not Available

Available

ACD/Labs Consensus

3.71

Not Available

Not Available

ACD/Labs

4.27

Not Available

Not Available

OPERA

3.23

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.85e-05 (4)

2.86e-05

2.79e-06 to 2.94e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.79e-06 mol/L

Not Available

Not Available

NICEATM

2.94e-04 mol/L

Not Available

Available

OPERA

7.78e-06 mol/L

OPERA Model Report

Available

TEST

4.94e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.10 (2)

1.10

1.10 to 1.11

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.11 g/cm^3

Not Available

Not Available

TEST

1.10 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

264 (2)

264

255 to 273

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

255 °C

Not Available

Not Available

TEST

273 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

141 (4)

119

93.2 to 232

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

232 °C

Not Available

Not Available

NICEATM

108 °C

Not Available

Available

OPERA

93.2 °C

OPERA Model Report

Available

TEST

130 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

446 (5)

397

351 to 577

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

541 °C

Not Available

Not Available

NICEATM

351 °C

Not Available

Available

ACD/Labs

577 °C

Not Available

Not Available

OPERA

365 °C

OPERA Model Report

Available

TEST

397 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.33e-08 (4)

1.45e-08

2.56e-13 to 1.04e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.04e-07 mmHg

Not Available

Available

ACD/Labs

2.56e-13 mmHg

Not Available

Not Available

OPERA

2.48e-08 mmHg

OPERA Model Report

Available

TEST

4.18e-09 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

2.67e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.67e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

107 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

107 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

329 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

329 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

42.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1510 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.03e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.65 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.37 (1)

- - - -

days

Bioconcentration Factor

-

59.2 (3)

-

13.1

-

2.91 to 162

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1510 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1510 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.03e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.03e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.65 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.37 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

59.2 (3)

13.1

2.91 to 162

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.91

Not Available

Available

OPERA

162

OPERA Model Report

Available

TEST

13.1

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-1,4-Diazepine-5,7(4H,6H)-dione, 2,3-dihydro-1,4-dibenzyl-6,6-diethyl-
1,4-Dibenzyl-6,6-diethyl-1,4-diazepane-5,7-dione
1H-1,4-Diazepine-5,7(2H,6H)-dione, 6,6-diethyldihydro-1,4-bis(phenylmethyl)-
61495-82-7 Active CAS-RN
BRN 0835369
1H-1,4-Diazepine-5,7(2H,6H)-dione, dihydro-1,4-bis(phenylmethyl)-6,6-diethyl-
1,4-Dibenzyl-6,6-diethyl-2,3-dihydro-1H-1,4-diazepine-5,7(4H,6H)-dione
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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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