Success!

Failed to copy.

Diiodomethyl benzyl sulfone
31350-54-6 | DTXSID7067617

Searched by CAS-RN: Found 1 result for '31350-54-6'.

Image not found
Intrinsic Properties

Molecular Formula: C8H8I2O2S

Average Mass: 422.02 g/mol

Monoisotopic Mass: 421.833440 g/mol

Structural Identifiers

IUPAC Name: [(Diiodomethanesulfonyl)methyl]benzene

SMILES: IC(I)S(=O)(=O)CC1=CC=CC=C1

InChI String: InChI=1S/C8H8I2O2S/c9-8(10)13(11,12)6-7-4-2-1-3-5-7/h1-5,8H,6H2

InChIKey: CMVDQYQJBJCHQM-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID7067617 (accessed July 23, 2018), Diiodomethyl benzyl sulfone

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.33 (5)

-

3.52

-

2.68 to 3.71

-

Water Solubility

-

3.31e-04 (4)

-

2.94e-04

-

5.17e-06 to 7.33e-04

mol/L

Density

-

2.68 (2)

-

2.68

-

2.33 to 3.03

g/cm^3

Flash Point

-

197 (2)

-

197

-

169 to 226

°C

Melting Point

-

115 (4)

-

131

-

44.9 to 155

°C

Boiling Point

-

375 (5)

-

365

-

332 to 451

°C

Surface Tension

-

63.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.16e-04 (4)

-

5.71e-05

-

6.08e-08 to 3.51e-04

mmHg

Viscosity

-

159 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.17 (1)

- - - - -

Henry's Law

-

1.50e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.71 (1)

- - - - -

Molar Refractivity

-

70.7 (1)

- - - -

cm^3

Molar Volume

-

181 (1)

- - - -

cm^3

Polarizability

-

28.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.33 (5)

3.52

2.68 to 3.71

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.52

Not Available

Not Available

NICEATM

2.68

Not Available

Available

ACD/Labs Consensus

3.21

Not Available

Not Available

ACD/Labs

3.54

Not Available

Not Available

OPERA

3.71

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.31e-04 (4)

2.94e-04

5.17e-06 to 7.33e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.17e-06 mol/L

Not Available

Not Available

NICEATM

5.35e-05 mol/L

Not Available

Available

OPERA

5.34e-04 mol/L

OPERA Model Report

Available

TEST

7.33e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.68 (2)

2.68

2.33 to 3.03

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.33 g/cm^3

Not Available

Not Available

TEST

3.03 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

197 (2)

197

169 to 226

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

226 °C

Not Available

Not Available

TEST

169 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

115 (4)

131

44.9 to 155

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

139 °C

Not Available

Not Available

NICEATM

155 °C

Not Available

Available

OPERA

44.9 °C

OPERA Model Report

Available

TEST

123 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

375 (5)

365

332 to 451

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

394 °C

Not Available

Not Available

NICEATM

365 °C

Not Available

Available

ACD/Labs

451 °C

Not Available

Not Available

OPERA

332 °C

OPERA Model Report

Available

TEST

332 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

63.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.16e-04 (4)

5.71e-05

6.08e-08 to 3.51e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.08e-08 mmHg

Not Available

Available

ACD/Labs

6.92e-08 mmHg

Not Available

Not Available

OPERA

1.14e-04 mmHg

OPERA Model Report

Available

TEST

3.51e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

159 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

159 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.17

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.50e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.50e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

70.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

181 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

181 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

993 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.37e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

11.0 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.10e-01 (1)

- - - -

days

Bioconcentration Factor

-

27.0 (2)

-

27.0

-

24.9 to 29.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

993 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

993 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.37e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.37e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

11.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.0 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.10e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.10e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

27.0 (2)

27.0

24.9 to 29.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

29.1

Not Available

Available

OPERA

24.9

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Diiodomethyl benzyl sulfone
[(Diiodomethanesulfonyl)methyl]benzene
Benzene, [[(diiodomethyl)sulfonyl]methyl]-
31350-54-6 Active 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