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Compound 44-549
56987-45-2 | DTXSID40205592

Searched by CAS-RN: Found 1 result for '56987-45-2'.

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Intrinsic Properties

Molecular Formula: C11H8Cl2N2S

Average Mass: 271.16 g/mol

Monoisotopic Mass: 269.978525 g/mol

Structural Identifiers

IUPAC Name: 2-(2,6-Dichlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole

SMILES: ClC1=CC=CC(Cl)=C1C1=CN2CCN=C2S1

InChI String: InChI=1S/C11H8Cl2N2S/c12-7-2-1-3-8(13)10(7)9-6-15-5-4-14-11(15)16-9/h1-3,6H,4-5H2

InChIKey: CILQOBXEGCOMBJ-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/DTXSID40205592 (accessed May 25, 2018), Compound 44-549

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

-

3.27 (5)

-

3.25

-

2.60 to 4.07

-

Water Solubility

-

1.19e-04 (4)

-

8.83e-05

-

2.22e-05 to 2.79e-04

mol/L

Density

-

1.46 (1)

- - - -

g/cm^3

Flash Point

-

197 (2)

-

197

-

186 to 207

°C

Melting Point

-

140 (4)

-

153

-

66.1 to 189

°C

Boiling Point

-

352 (4)

-

342

-

308 to 419

°C

Vapor Pressure

-

1.08e-02 (4)

-

5.28e-06

-

3.18e-07 to 4.32e-02

mmHg

LogKoa: Octanol-Air

-

8.39 (1)

- - - - -

Henry's Law

-

6.72e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.27 (5)

3.25

2.60 to 4.07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.07

Not Available

Not Available

NICEATM

2.60

Not Available

Available

ACD/Labs Consensus

3.25

Not Available

Not Available

ACD/Labs

2.73

Not Available

Not Available

OPERA

3.67

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.19e-04 (4)

8.83e-05

2.22e-05 to 2.79e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.22e-05 mol/L

Not Available

Not Available

NICEATM

2.79e-04 mol/L

Not Available

Available

OPERA

3.24e-05 mol/L

OPERA Model Report

Available

TEST

1.44e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.46 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

197 (2)

197

186 to 207

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

207 °C

Not Available

Not Available

TEST

186 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

140 (4)

153

66.1 to 189

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

145 °C

Not Available

Not Available

NICEATM

189 °C

Not Available

Available

OPERA

66.1 °C

OPERA Model Report

Available

TEST

161 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

352 (4)

342

308 to 419

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

360 °C

Not Available

Not Available

NICEATM

308 °C

Not Available

Available

ACD/Labs

419 °C

Not Available

Not Available

OPERA

323 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.08e-02 (4)

5.28e-06

3.18e-07 to 4.32e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.32e-02 mmHg

Not Available

Available

ACD/Labs

3.18e-07 mmHg

Not Available

Not Available

OPERA

9.05e-06 mmHg

OPERA Model Report

Available

TEST

1.51e-06 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.39

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.72e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.72e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1730 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.73e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.57 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.70 (1)

- - - -

days

Bioconcentration Factor

-

67.5 (3)

-

65.7

-

40.2 to 96.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1730 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1730 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.73e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.73e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.57 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.70 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

67.5 (3)

65.7

40.2 to 96.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

65.7

Not Available

Available

OPERA

40.2

OPERA Model Report

Available

TEST

96.6

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Compound 44-549
2-(2,6-Dichlorophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
Imidazo[2,1-b]thiazole, 2-(2,6-dichlorophenyl)-5,6-dihydro-
56987-45-2 Active CAS-RN
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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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