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Propanenitrile, 3-[[4-[(4-nitrophenyl)azo]phenyl][2-(1-oxopropoxy)ethyl]amino]-
67923-47-1 | DTXSID7070848

Searched by CAS-RN: Found 1 result for '67923-47-1'.

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Intrinsic Properties

Molecular Formula: C20H21N5O4

Average Mass: 395.419 g/mol

Monoisotopic Mass: 395.159354 g/mol

Structural Identifiers

IUPAC Name: 2-[(2-Cyanoethyl){4-[(4-nitrophenyl)diazenyl]phenyl}amino]ethyl propanoate

SMILES: CCC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC1=CC=C(C=C1)[N+]([O-])=O

InChI String: InChI=1S/C20H21N5O4/c1-2-20(26)29-15-14-24(13-3-12-21)18-8-4-16(5-9-18)22-23-17-6-10-19(11-7-17)25(27)28/h4-11H,2-3,13-15H2,1H3

InChIKey: FNYGFJSSCAOWLI-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/DTXSID7070848 (accessed May 21, 2018), Propanenitrile, 3-[[4-[(4-nitrophenyl)azo]phenyl][2-(1-oxopropoxy)ethyl]amino]-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.04 (5)

-

4.51

-

2.70 to 4.72

-

Water Solubility

-

2.24e-06 (4)

-

2.11e-06

-

1.26e-07 to 4.61e-06

mol/L

Density

-

1.26 (2)

-

1.26

-

1.23 to 1.30

g/cm^3

Flash Point

-

320 (2)

-

320

-

319 to 321

°C

Melting Point

-

176 (4)

-

169

-

138 to 228

°C

Boiling Point

-

456 (5)

-

480

-

330 to 607

°C

Surface Tension

-

50.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.43e-09 (4)

-

8.02e-12

-

1.15e-14 to 5.69e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

1.38e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

109 (1)

- - - -

cm^3

Molar Volume

-

323 (1)

- - - -

cm^3

Polarizability

-

43.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.04 (5)

4.51

2.70 to 4.72

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.72

Not Available

Not Available

NICEATM

2.70

Not Available

Available

ACD/Labs Consensus

4.51

Not Available

Not Available

ACD/Labs

4.64

Not Available

Not Available

OPERA

3.62

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.24e-06 (4)

2.11e-06

1.26e-07 to 4.61e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.55e-07 mol/L

Not Available

Not Available

NICEATM

4.61e-06 mol/L

Not Available

Available

OPERA

4.06e-06 mol/L

OPERA Model Report

Available

TEST

1.26e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.26 (2)

1.26

1.23 to 1.30

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.23 g/cm^3

Not Available

Not Available

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

320 (2)

320

319 to 321

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

321 °C

Not Available

Not Available

TEST

319 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

176 (4)

169

138 to 228

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

228 °C

Not Available

Not Available

NICEATM

200 °C

Not Available

Available

OPERA

139 °C

OPERA Model Report

Available

TEST

138 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

456 (5)

480

330 to 607

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

533 °C

Not Available

Not Available

NICEATM

330 °C

Not Available

Available

ACD/Labs

607 °C

Not Available

Not Available

OPERA

331 °C

OPERA Model Report

Available

TEST

480 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.43e-09 (4)

8.02e-12

1.15e-14 to 5.69e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.42e-14 mmHg

Not Available

Available

ACD/Labs

1.15e-14 mmHg

Not Available

Not Available

OPERA

5.69e-09 mmHg

OPERA Model Report

Available

TEST

1.60e-11 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

1.38e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

109 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

109 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

323 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

323 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

43.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

5840 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.33e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.57 (1)

- - - -

days

Bioconcentration Factor

-

16.4 (3)

-

12.7

-

7.50e-01 to 35.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

5840 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5840 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.33e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.33e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.57 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.4 (3)

12.7

7.50e-01 to 35.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.50e-01

Not Available

Available

OPERA

35.7

OPERA Model Report

Available

TEST

12.7

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Propanenitrile, 3-[[4-[(4-nitrophenyl)azo]phenyl][2-(1-oxopropoxy)ethyl]amino]-
2-[(2-Cyanoethyl){4-[(4-nitrophenyl)diazenyl]phenyl}amino]ethyl propanoate
Propanenitrile, 3-[[4-[2-(4-nitrophenyl)diazenyl]phenyl][2-(1-oxopropoxy)ethyl]amino]-
67923-47-1 Active CAS-RN
EINECS 267-763-1
3-(2-(Propionoxy)ethyl(4-((4-nitrophenyl)azo)phenyl)amino)propanenitrile
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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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