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1-(4-Chlorobenzenesulfonyl)urea
22663-37-2 | DTXSID8057691

Searched by CAS-RN: Found 1 result for '22663-37-2'.

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Intrinsic Properties

Molecular Formula: C7H7ClN2O3S

Average Mass: 234.65 g/mol

Monoisotopic Mass: 233.986591 g/mol

Structural Identifiers

IUPAC Name: N-Carbamoyl-4-chlorobenzene-1-sulfonamide

SMILES: NC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1

InChI String: InChI=1S/C7H7ClN2O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,(H3,9,10,11)

InChIKey: AZEPYUPSYWCRBG-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/DTXSID8057691 (accessed July 22, 2018), 1-(4-Chlorobenzenesulfonyl)urea

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

6.55e-01 (5)

-

6.48e-01

-

-0.00606 to 1.14

-

Water Solubility

-

3.25e-02 (4)

-

2.47e-02

-

5.56e-03 to 7.50e-02

mol/L

Density

-

1.50 (2)

-

1.50

-

1.46 to 1.54

g/cm^3

Flash Point

-

237 (1)

- - - -

°C

Melting Point

-

173 (4)

-

173

-

145 to 203

°C

Boiling Point

-

329 (3)

-

331

-

257 to 399

°C

Surface Tension

-

59.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.65e-07 (3)

-

2.59e-09

-

1.23e-10 to 4.92e-07

mmHg

LogKoa: Octanol-Air

-

8.36 (1)

- - - - -

Henry's Law

-

7.06e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

52.4 (1)

- - - -

cm^3

Molar Volume

-

153 (1)

- - - -

cm^3

Polarizability

-

20.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.55e-01 (5)

6.48e-01

-0.00606 to 1.14

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.56

Not Available

Not Available

NICEATM

6.48e-01

Not Available

Available

ACD/Labs Consensus

9.39e-01

Not Available

Not Available

ACD/Labs

1.14

Not Available

Not Available

OPERA

-0.00606

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.25e-02 (4)

2.47e-02

5.56e-03 to 7.50e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.04e-02 mol/L

Not Available

Not Available

NICEATM

7.50e-02 mol/L

Not Available

Available

TEST

5.56e-03 mol/L

TEST Report

Not Available

OPERA

8.97e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.50 (2)

1.50

1.46 to 1.54

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54 g/cm^3

Not Available

Not Available

TEST

1.46 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

237 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

237 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

173 (4)

173

145 to 203

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

165 °C

Not Available

Not Available

NICEATM

203 °C

Not Available

Available

TEST

145 °C

TEST Report

Not Available

OPERA

180 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

329 (3)

331

257 to 399

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

399 °C

Not Available

Not Available

NICEATM

331 °C

Not Available

Available

OPERA

257 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

59.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

59.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.65e-07 (3)

2.59e-09

1.23e-10 to 4.92e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.59e-09 mmHg

Not Available

Available

TEST

4.92e-07 mmHg

TEST Report

Not Available

OPERA

1.23e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.36

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.06e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.06e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

52.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

153 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

153 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

9.19 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.57e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.08e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.33 (3)

-

1.56

-

1.28e-01 to 2.31

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

9.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.19 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.57e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.57e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.08e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.08e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.33 (3)

1.56

1.28e-01 to 2.31

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.28e-01

Not Available

Available

TEST

2.31

TEST Report

Not Available

OPERA

1.56

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-(4-Chlorobenzenesulfonyl)urea
N-Carbamoyl-4-chlorobenzene-1-sulfonamide
Benzenesulfonamide, N-(aminocarbonyl)-4-chloro-
22663-37-2 Active CAS-RN
EINECS 245-149-4
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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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