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Benzamide, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis(N-ethyl-
152928-65-9 | DTXSID00165163

Searched by CAS-RN: Found 1 result for '152928-65-9'.

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Intrinsic Properties

Molecular Formula: C39H44N4O5

Average Mass: 648.804 g/mol

Monoisotopic Mass: 648.331171 g/mol

Structural Identifiers

IUPAC Name: 3,3'-{[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]bis(methylene)}bis(N-ethylbenzamide)

SMILES: CCNC(=O)C1=CC=CC(CN2[C@H](CC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](CC3=CC=CC=C3)N(CC3=CC(=CC=C3)C(=O)NCC)C2=O)=C1

InChI String: InChI=1S/C39H44N4O5/c1-3-40-37(46)31-19-11-17-29(21-31)25-42-33(23-27-13-7-5-8-14-27)35(44)36(45)34(24-28-15-9-6-10-16-28)43(39(42)48)26-30-18-12-20-32(22-30)38(47)41-4-2/h5-22,33-36,44-45H,3-4,23-26H2,1-2H3,(H,40,46)(H,41,47)/t33-,34-,35+,36+/m1/s1

InChIKey: NHEIBOKBLUFHEF-NWJWHWDBSA-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/DTXSID00165163 (accessed April 22, 2018), Benzamide, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis(N-ethyl-

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

-

4.20 (5)

-

4.49

-

9.64e-01 to 6.04

-

Water Solubility

-

4.39e-05 (4)

-

1.50e-05

-

5.54e-09 to 1.46e-04

mol/L

Density

-

1.27 (2)

-

1.27

-

1.24 to 1.30

g/cm^3

Flash Point

-

454 (2)

-

454

-

431 to 478

°C

Melting Point

-

240 (4)

-

210

-

188 to 350

°C

Boiling Point

-

674 (5)

-

753

-

328 to 950

°C

Surface Tension

-

57.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.04e-11 (4)

-

1.55e-14

-

0.0 to 1.61e-10

mmHg

LogKoa: Octanol-Air

-

9.56 (1)

- - - - -

Henry's Law

-

9.57e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

187 (1)

- - - -

cm^3

Molar Volume

-

524 (1)

- - - -

cm^3

Polarizability

-

74.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.20 (5)

4.49

9.64e-01 to 6.04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.07

Not Available

Not Available

NICEATM

9.64e-01

Not Available

Available

ACD/Labs Consensus

4.49

Not Available

Not Available

ACD/Labs

6.04

Not Available

Not Available

OPERA

4.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.39e-05 (4)

1.50e-05

5.54e-09 to 1.46e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.54e-09 mol/L

Not Available

Not Available

NICEATM

1.46e-04 mol/L

Not Available

Available

OPERA

1.59e-05 mol/L

OPERA Model Report

Available

TEST

1.41e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.24 to 1.30

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.24 g/cm^3

Not Available

Not Available

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

454 (2)

454

431 to 478

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

478 °C

Not Available

Not Available

TEST

431 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

240 (4)

210

188 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

188 °C

Not Available

Available

TEST

228 °C

TEST Report

Not Available

OPERA

193 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

674 (5)

753

328 to 950

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

950 °C

Not Available

Not Available

NICEATM

328 °C

Not Available

Available

ACD/Labs

866 °C

Not Available

Not Available

TEST

753 °C

TEST Report

Not Available

OPERA

474 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.04e-11 (4)

1.55e-14

0.0 to 1.61e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.09e-17 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

TEST

3.10e-14 mmHg

TEST Report

Not Available

OPERA

1.61e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.56

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.57e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.57e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

187 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

187 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

524 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

524 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

74.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

48200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.47e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

26.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.57e-01 (1)

- - - -

days

Bioconcentration Factor

-

11.6 (3)

-

1.41

-

4.04e-01 to 32.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

48200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

48200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.47e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.47e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

26.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

26.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.57e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.57e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.6 (3)

1.41

4.04e-01 to 32.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.04e-01

Not Available

Available

TEST

1.41

TEST Report

Not Available

OPERA

32.9

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzamide, 3,3'-(((4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene))bis(N-ethyl-
3,3'-{[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]bis(methylene)}bis(N-ethylbenzamide)
Benzamide, 3,3'-[[(4R,5S,6S,7R)-tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl]bis(methylene)]bis[N-ethyl-
152928-65-9 Active CAS-RN
(4aalpha,5alpha,6beta,7beta)-3,3'-(Tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethy)-1H-1,3-diazepine-1,3(2H)-diyl)bis(methylene)bis(N-ethylbenzamide)
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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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