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Sulfadicramide
115-68-4 | DTXSID90150922

Searched by Approved Name: Found 1 result for 'Sulfadicramide [INN:DCF]'.

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Intrinsic Properties

Molecular Formula: C11H14N2O3S

Average Mass: 254.3 g/mol

Monoisotopic Mass: 254.072513 g/mol

Structural Identifiers

IUPAC Name: N-(4-Aminobenzene-1-sulfonyl)-3-methylbut-2-enamide

SMILES: CC(C)=CC(=O)NS(=O)(=O)C1=CC=C(N)C=C1

InChI String: InChI=1S/C11H14N2O3S/c1-8(2)7-11(14)13-17(15,16)10-5-3-9(12)4-6-10/h3-7H,12H2,1-2H3,(H,13,14)

InChIKey: XRVJPLDTMUSSDE-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/DTXSID90150922 (accessed July 16, 2018), Sulfadicramide

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

-

7.85e-01 (5)

-

0.71

-

5.52e-02 to 1.39

-

Water Solubility

-

2.54e-02 (4)

-

1.30e-02

-

1.82e-03 to 7.38e-02

mol/L

Density

-

1.30 (2)

-

1.30

-

1.28 to 1.32

g/cm^3

Flash Point

-

289 (1)

- - - -

°C

Melting Point

185 (2)

187 (4)

185

193

185

163 to 198

°C

Boiling Point

-

370 (3)

-

374

-

271 to 466

°C

Surface Tension

-

50.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.23e-08 (3)

-

3.97e-09

-

1.49e-10 to 6.27e-08

mmHg

LogKoa: Octanol-Air

-

8.42 (1)

- - - - -

Henry's Law

-

3.45e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

65.8 (1)

- - - -

cm^3

Molar Volume

-

199 (1)

- - - -

cm^3

Polarizability

-

26.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.85e-01 (5)

0.71

5.52e-02 to 1.39

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.71

Not Available

Not Available

NICEATM

5.52e-02

Not Available

Available

ACD/Labs Consensus

6.61e-01

Not Available

Not Available

ACD/Labs

1.11

Not Available

Not Available

OPERA

1.39

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.54e-02 (4)

1.30e-02

1.82e-03 to 7.38e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.18e-02 mol/L

Not Available

Not Available

NICEATM

7.38e-02 mol/L

Not Available

Available

TEST

1.82e-03 mol/L

TEST Report

Not Available

OPERA

4.29e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.30 (2)

1.30

1.28 to 1.32

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

289 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

289 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

185 (2)

185

185

Predicted

187 (4)

193

163 to 198

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

185 °C

PhysPropNCCT

185 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

197 °C

Not Available

Not Available

NICEATM

198 °C

Not Available

Available

TEST

163 °C

TEST Report

Not Available

OPERA

190 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

370 (3)

374

271 to 466

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

466 °C

Not Available

Not Available

NICEATM

374 °C

Not Available

Available

OPERA

271 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.23e-08 (3)

3.97e-09

1.49e-10 to 6.27e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.49e-10 mmHg

Not Available

Available

TEST

6.27e-08 mmHg

TEST Report

Not Available

OPERA

3.97e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.42

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.45e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.45e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

65.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

65.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

199 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

199 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

26.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

174 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.36e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.02e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.27 (3)

-

1.19

-

3.15e-01 to 2.29

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

174 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

174 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.36e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.36e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.02e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.02e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.27 (3)

1.19

3.15e-01 to 2.29

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.15e-01

Not Available

Available

TEST

1.19

TEST Report

Not Available

OPERA

2.29

OPERA Model Report

Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Sulfadicramide
N-(4-Aminobenzene-1-sulfonyl)-3-methylbut-2-enamide
2-Butenamide, N-[(4-aminophenyl)sulfonyl]-3-methyl-
115-68-4 Active CAS-RN
EINECS 204-099-3
N1-(3,3-Dimethylacryloyl)sulfanilamid
Irgamid
Sulfadicramida
Sulfadicramidum
UNII-7WZ5EG263C FDA Registry Number
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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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