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Benzenesulfonamide, N-nitro-N-2-pyridinyl-
1028-11-1 | DTXSID50145516

Searched by CAS-RN: Found 1 result for '1028-11-1'.

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Intrinsic Properties

Molecular Formula: C11H9N3O4S

Average Mass: 279.27 g/mol

Monoisotopic Mass: 279.031377 g/mol

Structural Identifiers

IUPAC Name: N-Nitro-N-(pyridin-2-yl)benzenesulfonamide

SMILES: [O-][N+](=O)N(C1=CC=CC=N1)S(=O)(=O)C1=CC=CC=C1

InChI String: InChI=1S/C11H9N3O4S/c15-14(16)13(11-8-4-5-9-12-11)19(17,18)10-6-2-1-3-7-10/h1-9H

InChIKey: IGIJCSLARMNSOO-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/DTXSID50145516 (accessed July 23, 2018), Benzenesulfonamide, N-nitro-N-2-pyridinyl-

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

-

9.56e-01 (5)

-

1.05

-

4.44e-02 to 1.64

-

Water Solubility

-

9.98e-04 (4)

-

1.99e-04

-

1.38e-04 to 3.46e-03

mol/L

Density

-

1.57 (2)

-

1.57

-

1.50 to 1.65

g/cm^3

Flash Point

-

295 (2)

-

295

-

243 to 346

°C

Melting Point

-

159 (4)

-

158

-

144 to 178

°C

Boiling Point

-

380 (4)

-

371

-

301 to 479

°C

Surface Tension

-

69.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.70e-06 (3)

-

2.48e-09

-

1.36e-09 to 5.11e-06

mmHg

LogKoa: Octanol-Air

-

8.18 (1)

- - - - -

Henry's Law

-

3.70e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.65 (1)

- - - - -

Molar Refractivity

-

68.0 (1)

- - - -

cm^3

Molar Volume

-

187 (1)

- - - -

cm^3

Polarizability

-

27.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.56e-01 (5)

1.05

4.44e-02 to 1.64

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.43

Not Available

Not Available

NICEATM

4.44e-02

Not Available

Available

ACD/Labs Consensus

1.05

Not Available

Not Available

ACD/Labs

6.15e-01

Not Available

Not Available

OPERA

1.64

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.98e-04 (4)

1.99e-04

1.38e-04 to 3.46e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.46e-03 mol/L

Not Available

Not Available

NICEATM

1.38e-04 mol/L

Not Available

Available

TEST

2.00e-04 mol/L

TEST Report

Not Available

OPERA

1.98e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.57 (2)

1.57

1.50 to 1.65

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50 g/cm^3

Not Available

Not Available

TEST

1.65 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

295 (2)

295

243 to 346

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

243 °C

Not Available

Not Available

TEST

346 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

159 (4)

158

144 to 178

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

178 °C

Not Available

Not Available

NICEATM

170 °C

Not Available

Available

TEST

147 °C

TEST Report

Not Available

OPERA

144 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

380 (4)

371

301 to 479

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

425 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

ACD/Labs

479 °C

Not Available

Not Available

OPERA

317 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

69.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.70e-06 (3)

2.48e-09

1.36e-09 to 5.11e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.11e-06 mmHg

Not Available

Available

ACD/Labs

2.48e-09 mmHg

Not Available

Not Available

OPERA

1.36e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.18

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.70e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.70e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.65

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

68.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

187 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

187 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

317 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.88e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.67 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.35e-01 (1)

- - - -

days

Bioconcentration Factor

-

22.0 (2)

-

22.0

-

4.94 to 39.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

317 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

317 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.88e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.88e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.67 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.35e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.35e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

22.0 (2)

22.0

4.94 to 39.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

39.0

Not Available

Available

OPERA

4.94

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzenesulfonamide, N-nitro-N-2-pyridinyl-
N-Nitro-N-(pyridin-2-yl)benzenesulfonamide
1028-11-1 Active CAS-RN
5-22-08-00422 Beilstein Registry Number
Benzenesulfonamide, p-nitro-N-2-pyridyl-
BRN 0268979
Nisulfadine
2-p-Nitrobenzenesulfonamidopyridine
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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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