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2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(2-methylpropyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
153181-50-1 | DTXSID40165248

Searched by CAS-RN: Found 1 result for '153181-50-1'.

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Intrinsic Properties

Molecular Formula: C27H38N2O3

Average Mass: 438.612 g/mol

Monoisotopic Mass: 438.288243 g/mol

Structural Identifiers

IUPAC Name: (4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis(2-methylpropyl)-1,3-diazepan-2-one

SMILES: CC(C)CN1[C@H](CC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC(C)C)C1=O

InChI String: InChI=1S/C27H38N2O3/c1-19(2)17-28-23(15-21-11-7-5-8-12-21)25(30)26(31)24(16-22-13-9-6-10-14-22)29(27(28)32)18-20(3)4/h5-14,19-20,23-26,30-31H,15-18H2,1-4H3/t23-,24-,25+,26+/m1/s1

InChIKey: FTNYZEKSGWZDIC-XPGKHFPBSA-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/DTXSID40165248 (accessed June 21, 2018), 2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(2-methylpropyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-

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

-

4.46 (5)

-

4.62

-

2.54 to 6.13

-

Water Solubility

-

2.38e-04 (4)

-

1.05e-05

-

1.95e-07 to 9.32e-04

mol/L

Density

-

1.11 (2)

-

1.11

-

1.11

g/cm^3

Flash Point

-

305 (2)

-

305

-

305 to 306

°C

Melting Point

-

160 (4)

-

137

-

118 to 248

°C

Boiling Point

-

477 (5)

-

522

-

330 to 582

°C

Surface Tension

-

45.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.64e-09 (4)

-

3.08e-10

-

2.08e-14 to 1.40e-08

mmHg

LogKoa: Octanol-Air

-

9.63 (1)

- - - - -

Henry's Law

-

1.46e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

129 (1)

- - - -

cm^3

Molar Volume

-

395 (1)

- - - -

cm^3

Polarizability

-

51.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.46 (5)

4.62

2.54 to 6.13

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.05

Not Available

Not Available

NICEATM

2.54

Not Available

Available

ACD/Labs Consensus

4.62

Not Available

Not Available

ACD/Labs

6.13

Not Available

Not Available

OPERA

3.97

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.38e-04 (4)

1.05e-05

1.95e-07 to 9.32e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.95e-07 mol/L

Not Available

Not Available

NICEATM

9.32e-04 mol/L

Not Available

Available

OPERA

5.86e-06 mol/L

OPERA Model Report

Available

TEST

1.51e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (2)

1.11

1.11

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.11 g/cm^3

Not Available

Not Available

TEST

1.11 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

305 (2)

305

305 to 306

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

306 °C

Not Available

Not Available

TEST

305 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

160 (4)

137

118 to 248

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

248 °C

Not Available

Not Available

NICEATM

148 °C

Not Available

Available

TEST

126 °C

TEST Report

Not Available

OPERA

118 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

477 (5)

522

330 to 582

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

576 °C

Not Available

Not Available

NICEATM

330 °C

Not Available

Available

ACD/Labs

582 °C

Not Available

Not Available

TEST

522 °C

TEST Report

Not Available

OPERA

377 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.64e-09 (4)

3.08e-10

2.08e-14 to 1.40e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.44e-12 mmHg

Not Available

Available

ACD/Labs

2.08e-14 mmHg

Not Available

Not Available

TEST

6.14e-10 mmHg

TEST Report

Not Available

OPERA

1.40e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.63

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.46e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.46e-08 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

129 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

129 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

395 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

395 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

51.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1260 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.86e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.95 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.31e-01 (1)

- - - -

days

Bioconcentration Factor

-

75.3 (3)

-

43.7

-

7.23e-01 to 182

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1260 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1260 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.86e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.86e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.95 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.95 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.31e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.31e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

75.3 (3)

43.7

7.23e-01 to 182

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.23e-01

Not Available

Available

TEST

43.7

TEST Report

Not Available

OPERA

182

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(2-methylpropyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis(2-methylpropyl)-1,3-diazepan-2-one
153181-50-1 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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