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4-((4-(4-Nitrophenyl)anilino)azo)benzenesulphonic acid
93982-24-2 | DTXSID40240125

Searched by CAS-RN: Found 1 result for '93982-24-2'.

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Intrinsic Properties

Molecular Formula: C18H14N4O5S

Average Mass: 398.39 g/mol

Monoisotopic Mass: 398.068491 g/mol

Structural Identifiers

IUPAC Name: 4-[(1E)-3-(4'-Nitro[1,1'-biphenyl]-4-yl)triaz-1-en-1-yl]benzene-1-sulfonic acid

SMILES: OS(=O)(=O)C1=CC=C(C=C1)\N=N\NC1=CC=C(C=C1)C1=CC=C(C=C1)[N+]([O-])=O

InChI String: InChI=1S/C18H14N4O5S/c23-22(24)17-9-3-14(4-10-17)13-1-5-15(6-2-13)19-21-20-16-7-11-18(12-8-16)28(25,26)27/h1-12H,(H,19,20)(H,25,26,27)

InChIKey: IPLYAPIYHAUZLV-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/DTXSID40240125 (accessed April 22, 2018), 4-((4-(4-Nitrophenyl)anilino)azo)benzenesulphonic acid

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

-

3.38 (5)

-

3.08

-

2.41 to 4.37

-

Water Solubility

-

2.46e-05 (4)

-

7.30e-06

-

2.80e-07 to 8.34e-05

mol/L

Density

-

1.48 (2)

-

1.48

-

1.46 to 1.52

g/cm^3

Melting Point

-

243 (4)

-

244

-

205 to 278

°C

Boiling Point

-

441 (3)

-

365

-

319 to 639

°C

Surface Tension

-

64.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.84e-11 (2)

-

3.84e-11

-

1.42e-12 to 7.54e-11

mmHg

LogKoa: Octanol-Air

-

9.48 (1)

- - - - -

Henry's Law

-

1.37e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.68 (1)

- - - - -

Molar Refractivity

-

103 (1)

- - - -

cm^3

Molar Volume

-

274 (1)

- - - -

cm^3

Polarizability

-

40.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.38 (5)

3.08

2.41 to 4.37

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.41

Not Available

Not Available

NICEATM

2.81

Not Available

Available

ACD/Labs Consensus

3.08

Not Available

Not Available

ACD/Labs

4.37

Not Available

Not Available

OPERA

4.24

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.46e-05 (4)

7.30e-06

2.80e-07 to 8.34e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.80e-07 mol/L

Not Available

Not Available

NICEATM

1.01e-05 mol/L

Not Available

Available

OPERA

8.34e-05 mol/L

OPERA Model Report

Available

TEST

4.52e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.48 (2)

1.48

1.46 to 1.52

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46 g/cm^3

Not Available

Not Available

TEST

1.52 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

243 (4)

244

205 to 278

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

278 °C

Not Available

Not Available

NICEATM

237 °C

Not Available

Available

OPERA

205 °C

OPERA Model Report

Available

TEST

252 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

441 (3)

365

319 to 639

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

639 °C

Not Available

Not Available

NICEATM

365 °C

Not Available

Available

OPERA

319 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

64.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.84e-11 (2)

3.84e-11

1.42e-12 to 7.54e-11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.42e-12 mmHg

Not Available

Available

OPERA

7.54e-11 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.48

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.37e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.68

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

103 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

274 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

274 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

40.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

5650 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.69e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.33e-01 (1)

- - - -

days

Bioconcentration Factor

-

1050 (3)

-

22.0

-

15.6 to 3120

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

5650 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5650 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.69e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.69e-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

1.33e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.33e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1050 (3)

22.0

15.6 to 3120

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3120

Not Available

Available

OPERA

22.0

OPERA Model Report

Available

TEST

15.6

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-((4-(4-Nitrophenyl)anilino)azo)benzenesulphonic acid
4-[(1E)-3-(4'-Nitro[1,1'-biphenyl]-4-yl)triaz-1-en-1-yl]benzene-1-sulfonic acid
Benzenesulfonic acid, 4-[(1E)-3-(4'-nitro[1,1'-biphenyl]-4-yl)-1-triazen-1-yl]-
93982-24-2 Active CAS-RN
EINECS 301-215-5
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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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