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N-(5-(Benzoylamino)-3-ethyl-3-(hydroxy(oxido)amino)pentyl)benzamide
10524-26-2 | DTXSID00147025

Searched by CAS-RN: Found 1 result for '10524-26-2'.

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Intrinsic Properties

Molecular Formula: C21H25N3O4

Average Mass: 383.448 g/mol

Monoisotopic Mass: 383.184506 g/mol

Structural Identifiers

IUPAC Name: N,N'-(3-Ethyl-3-nitropentane-1,5-diyl)dibenzamide

SMILES: CCC(CCNC(=O)C1=CC=CC=C1)(CCNC(=O)C1=CC=CC=C1)[N+]([O-])=O

InChI String: InChI=1S/C21H25N3O4/c1-2-21(24(27)28,13-15-22-19(25)17-9-5-3-6-10-17)14-16-23-20(26)18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3,(H,22,25)(H,23,26)

InChIKey: RNTKZJIOOPHNAL-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/DTXSID00147025 (accessed June 19, 2018), N-(5-(Benzoylamino)-3-ethyl-3-(hydroxy(oxido)amino)pentyl)benzamide

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

-

2.60 (5)

-

2.94

-

1.55 to 3.54

-

Water Solubility

-

3.74e-05 (4)

-

3.26e-05

-

3.89e-06 to 8.06e-05

mol/L

Density

-

1.24 (2)

-

1.24

-

1.18 to 1.31

g/cm^3

Flash Point

-

348 (2)

-

348

-

329 to 367

°C

Melting Point

-

178 (4)

-

200

-

47.5 to 265

°C

Boiling Point

-

493 (5)

-

507

-

326 to 683

°C

Surface Tension

-

48.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.13e-09 (4)

-

1.12e-09

-

0.0 to 1.43e-08

mmHg

LogKoa: Octanol-Air

-

9.56 (1)

- - - - -

Henry's Law

-

6.69e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

107 (1)

- - - -

cm^3

Molar Volume

-

326 (1)

- - - -

cm^3

Polarizability

-

42.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.60 (5)

2.94

1.55 to 3.54

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.54

Not Available

Not Available

NICEATM

1.55

Not Available

Available

ACD/Labs Consensus

2.94

Not Available

Not Available

ACD/Labs

3.23

Not Available

Not Available

OPERA

1.74

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.74e-05 (4)

3.26e-05

3.89e-06 to 8.06e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.89e-06 mol/L

Not Available

Not Available

NICEATM

5.20e-05 mol/L

Not Available

Available

OPERA

8.06e-05 mol/L

OPERA Model Report

Available

TEST

1.33e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (2)

1.24

1.18 to 1.31

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.18 g/cm^3

Not Available

Not Available

TEST

1.31 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

348 (2)

348

329 to 367

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

367 °C

Not Available

Not Available

TEST

329 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

178 (4)

200

47.5 to 265

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

265 °C

Not Available

Not Available

NICEATM

47.5 °C

Not Available

Available

OPERA

199 °C

OPERA Model Report

Available

TEST

200 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

493 (5)

507

326 to 683

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

612 °C

Not Available

Not Available

NICEATM

336 °C

Not Available

Available

ACD/Labs

683 °C

Not Available

Not Available

OPERA

326 °C

OPERA Model Report

Available

TEST

507 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

48.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.13e-09 (4)

1.12e-09

0.0 to 1.43e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.43e-08 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

7.70e-11 mmHg

OPERA Model Report

Available

TEST

2.17e-09 mmHg

TEST Report

Not 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

6.69e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.69e-11 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

326 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

326 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

42.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

16800 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.94e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.19 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.45e-01 (1)

- - - -

days

Bioconcentration Factor

-

251 (2)

-

251

-

173 to 330

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

16800 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

16800 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.94e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.94e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.19 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.45e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.45e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

251 (2)

251

173 to 330

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

330

Not Available

Available

OPERA

173

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-(5-(Benzoylamino)-3-ethyl-3-(hydroxy(oxido)amino)pentyl)benzamide
N,N'-(3-Ethyl-3-nitropentane-1,5-diyl)dibenzamide
Benzamide, N,N'-(3-ethyl-3-nitro-1,5-pentanediyl)bis-
10524-26-2 Active CAS-RN
NSC 116810
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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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