Success!

Failed to copy.

Amisulbrom
348635-87-0 | DTXSID0058063

Searched by CAS-RN: Found 1 result for '348635-87-0'.

Image not found
Intrinsic Properties

Molecular Formula: C13H13BrFN5O4S2

Average Mass: 466.3 g/mol

Monoisotopic Mass: 464.957637 g/mol

Structural Identifiers

IUPAC Name: 3-(3-Bromo-6-fluoro-2-methyl-1H-indole-1-sulfonyl)-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide

SMILES: CN(C)S(=O)(=O)N1C=NC(=N1)S(=O)(=O)N1C(C)=C(Br)C2=C1C=C(F)C=C2

InChI String: InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3

InChIKey: BREATYVWRHIPIY-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID0058063 (accessed June 23, 2018), Amisulbrom

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

-

1.98 (5)

-

2.01

-

9.28e-01 to 2.67

-

Water Solubility

-

7.84e-05 (4)

-

4.24e-05

-

3.27e-05 to 1.96e-04

mol/L

Density

-

1.79 (2)

-

1.79

-

1.73 to 1.85

g/cm^3

Flash Point

-

329 (2)

-

329

-

310 to 348

°C

Melting Point

-

198 (4)

-

183

-

179 to 246

°C

Boiling Point

-

466 (4)

-

448

-

317 to 651

°C

Surface Tension

-

66.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.65e-10 (4)

-

2.68e-10

-

7.00e-17 to 2.52e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

8.61e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.72 (1)

- - - - -

Molar Refractivity

-

99.2 (1)

- - - -

cm^3

Molar Volume

-

252 (1)

- - - -

cm^3

Polarizability

-

39.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.98 (5)

2.01

9.28e-01 to 2.67

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.01

Not Available

Not Available

NICEATM

2.67

Not Available

Available

ACD/Labs Consensus

2.34

Not Available

Not Available

ACD/Labs

1.98

Not Available

Not Available

OPERA

9.28e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.84e-05 (4)

4.24e-05

3.27e-05 to 1.96e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.87e-05 mol/L

Not Available

Not Available

NICEATM

3.27e-05 mol/L

Not Available

Available

TEST

3.61e-05 mol/L

TEST Report

Not Available

OPERA

1.96e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.79 (2)

1.79

1.73 to 1.85

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.85 g/cm^3

Not Available

Not Available

TEST

1.73 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

329 (2)

329

310 to 348

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

348 °C

Not Available

Not Available

TEST

310 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

198 (4)

183

179 to 246

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

246 °C

Not Available

Not Available

NICEATM

180 °C

Not Available

Available

TEST

186 °C

TEST Report

Not Available

OPERA

179 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

466 (4)

448

317 to 651

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

572 °C

Not Available

Not Available

NICEATM

323 °C

Not Available

Available

ACD/Labs

651 °C

Not Available

Not Available

OPERA

317 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

66.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.65e-10 (4)

2.68e-10

7.00e-17 to 2.52e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.42e-10 mmHg

Not Available

Available

ACD/Labs

7.00e-17 mmHg

Not Available

Not Available

TEST

2.52e-09 mmHg

TEST Report

Not Available

OPERA

3.94e-10 mmHg

OPERA Model Report

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

8.61e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.61e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.72

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

99.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

99.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

252 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

252 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

39.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

140 (2)

-

140

-

34.5 to 245

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.72 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.56 (1)

- - - -

days

Bioaccumulation Factor

-

11.2 (1)

- - - - -

Bioconcentration Factor

-

8.37 (5)

-

9.18

-

2.93 to 11.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

140 (2)

140

34.5 to 245

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

245 L/kg

Not Available

Not Available

OPERA

34.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.72 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.56 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

11.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

11.2

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.37 (5)

9.18

2.93 to 11.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

11.2

Not Available

Not Available

EPISUITE

9.79

Not Available

Not Available

NICEATM

8.78

Not Available

Available

TEST

9.18

TEST Report

Not Available

OPERA

2.93

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Amisulbrom
3-(3-Bromo-6-fluoro-2-methyl-1H-indole-1-sulfonyl)-N,N-dimethyl-1H-1,2,4-triazole-1-sulfonamide
1H-1,2,4-Triazole-1-sulfonamide, 3-[(3-bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl]-N,N-dimethyl-
348635-87-0 Active CAS-RN
1H-1,2,4-Triazole-1-sulfonamide, 3-[(3-bromo-6-fluoro-2-methyl-1H-indol-1-yl)sulfonyl]-N,N-dimethyl-
UNII-RM460IQC3A FDA Registry Number
1135442-84-0 Deleted CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound