Success!

Failed to copy.

Thiophene, 1,1,2,3,4,5-hexahydro-1-((trichloroacetyl)imino)-
15436-35-8 | DTXSID20165600

Searched by CAS-RN: Found 1 result for '15436-35-8'.

Image not found
Intrinsic Properties

Molecular Formula: C6H8Cl3NOS

Average Mass: 248.55 g/mol

Monoisotopic Mass: 246.939218 g/mol

Structural Identifiers

IUPAC Name: 2,2,2-Trichloro-N-(1lambda4-thiolan-1-ylidene)acetamide

SMILES: ClC(Cl)(Cl)C(=O)N=S1CCCC1

InChI String: InChI=1S/C6H8Cl3NOS/c7-6(8,9)5(11)10-12-3-1-2-4-12/h1-4H2

InChIKey: LNBNCOGHHLHNEO-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID20165600 (accessed July 23, 2018), Thiophene, 1,1,2,3,4,5-hexahydro-1-((trichloroacetyl)imino)-

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

-

1.82 (5)

-

1.66

-

1.25 to 2.54

-

Water Solubility

-

4.42e-03 (3)

-

6.59e-04

-

3.38e-05 to 1.26e-02

mol/L

Density

-

1.68 (1)

- - - -

g/cm^3

Flash Point

-

138 (1)

- - - -

°C

Melting Point

-

82.6 (3)

-

82.2

-

70.5 to 95.0

°C

Boiling Point

-

301 (4)

-

306

-

285 to 307

°C

Surface Tension

-

64.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.01e-03 (3)

-

8.48e-04

-

5.19e-08 to 2.17e-03

mmHg

LogKoa: Octanol-Air

-

7.38 (1)

- - - - -

Henry's Law

-

1.14e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.65 (1)

- - - - -

Molar Refractivity

-

53.8 (1)

- - - -

cm^3

Molar Volume

-

148 (1)

- - - -

cm^3

Polarizability

-

21.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.82 (5)

1.66

1.25 to 2.54

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.54

Not Available

Not Available

NICEATM

1.66

Not Available

Available

ACD/Labs Consensus

1.65

Not Available

Not Available

ACD/Labs

1.25

Not Available

Not Available

OPERA

2.01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.42e-03 (3)

6.59e-04

3.38e-05 to 1.26e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.59e-04 mol/L

Not Available

Not Available

NICEATM

3.38e-05 mol/L

Not Available

Available

OPERA

1.26e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.68 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

138 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

138 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

82.6 (3)

82.2

70.5 to 95.0

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

95.0 °C

Not Available

Not Available

NICEATM

70.5 °C

Not Available

Available

OPERA

82.2 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

301 (4)

306

285 to 307

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

307 °C

Not Available

Not Available

NICEATM

285 °C

Not Available

Available

ACD/Labs

305 °C

Not Available

Not Available

OPERA

307 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

64.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.01e-03 (3)

8.48e-04

5.19e-08 to 2.17e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.19e-08 mmHg

Not Available

Available

ACD/Labs

8.48e-04 mmHg

Not Available

Not Available

OPERA

2.17e-03 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.38

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.14e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-08 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

53.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

148 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

148 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

247 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.43e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.81 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.80 (1)

- - - -

days

Bioconcentration Factor

-

11.8 (2)

-

11.8

-

6.22 to 17.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

247 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

247 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.43e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.43e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.81 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.80 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.80 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.8 (2)

11.8

6.22 to 17.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.22

Not Available

Available

OPERA

17.4

OPERA Model Report

Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Thiophene, 1,1,2,3,4,5-hexahydro-1-((trichloroacetyl)imino)-
2,2,2-Trichloro-N-(1lambda4-thiolan-1-ylidene)acetamide
Acetamide, 2,2,2-trichloro-N-(1,1,2,3,4,5-hexahydro-1-thienylidene)-
15436-35-8 Active CAS-RN
5-17-01-00041 Beilstein Registry Number
BRN 0007882
1,1,2,3,4,5-Hexahydro-1-((trichloroacetyl)imino)thiophene
NSC 69834
Tetramethylenesulfintrichloroacetylimine
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