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Carbamimidothioic acid, [2-(4-iodophenyl)ethyl]-,3-(1H-imidazol-4-yl)propyl ester
145196-88-9 | DTXSID20273996

Searched by CAS-RN: Found 1 result for '145196-88-9'.

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Intrinsic Properties

Molecular Formula: C15H19IN4S

Average Mass: 414.31 g/mol

Monoisotopic Mass: 414.037510 g/mol

Structural Identifiers

IUPAC Name: 3-(1H-Imidazol-5-yl)propyl N-[2-(4-iodophenyl)ethyl]carbamimidothioate

SMILES: IC1=CC=C(CCNC(=N)SCCCC2=CN=CN2)C=C1

InChI String: InChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20)

InChIKey: UBHYDQAARZKHEZ-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/DTXSID20273996 (accessed May 21, 2018), Carbamimidothioic acid, [2-(4-iodophenyl)ethyl]-,3-(1H-imidazol-4-yl)propyl ester

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

-

3.23 (5)

-

3.44

-

1.01 to 4.82

-

Water Solubility

-

1.68e-03 (3)

-

1.19e-04

-

4.61e-07 to 4.91e-03

mol/L

Density

-

1.68 (2)

-

1.68

-

1.59 to 1.76

g/cm^3

Flash Point

-

276 (2)

-

276

-

263 to 290

°C

Melting Point

-

204 (4)

-

200

-

175 to 238

°C

Boiling Point

-

446 (4)

-

453

-

325 to 555

°C

Surface Tension

-

53.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.42e-11 (3)

-

2.26e-12

-

4.42e-13 to 1.90e-10

mmHg

LogKoa: Octanol-Air

-

9.31 (1)

- - - - -

Henry's Law

-

3.79e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.68 (1)

- - - - -

Molar Refractivity

-

98.1 (1)

- - - -

cm^3

Molar Volume

-

260 (1)

- - - -

cm^3

Polarizability

-

38.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.23 (5)

3.44

1.01 to 4.82

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.82

Not Available

Not Available

NICEATM

1.01

Not Available

Available

ACD/Labs Consensus

3.44

Not Available

Not Available

ACD/Labs

3.54

Not Available

Not Available

OPERA

3.32

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.68e-03 (3)

1.19e-04

4.61e-07 to 4.91e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.61e-07 mol/L

Not Available

Not Available

NICEATM

1.19e-04 mol/L

Not Available

Available

OPERA

4.91e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.68 (2)

1.68

1.59 to 1.76

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59 g/cm^3

Not Available

Not Available

TEST

1.76 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

276 (2)

276

263 to 290

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

290 °C

Not Available

Not Available

TEST

263 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

204 (4)

200

175 to 238

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

238 °C

Not Available

Not Available

NICEATM

175 °C

Not Available

Available

OPERA

204 °C

OPERA Model Report

Available

TEST

197 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

446 (4)

453

325 to 555

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

555 °C

Not Available

Not Available

NICEATM

325 °C

Not Available

Available

ACD/Labs

555 °C

Not Available

Not Available

OPERA

350 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.42e-11 (3)

2.26e-12

4.42e-13 to 1.90e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.42e-13 mmHg

Not Available

Available

ACD/Labs

2.26e-12 mmHg

Not Available

Not Available

OPERA

1.90e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.31 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.31

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.79e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.79e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.68

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

98.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

98.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

260 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

260 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1770 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.78e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.99 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.16e-01 (1)

- - - -

days

Bioconcentration Factor

-

1240 (2)

-

1240

-

26.3 to 2460

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1770 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1770 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.78e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.78e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.99 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.99 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.16e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.16e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1240 (2)

1240

26.3 to 2460

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2460

Not Available

Available

OPERA

26.3

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Carbamimidothioic acid, [2-(4-iodophenyl)ethyl]-,3-(1H-imidazol-4-yl)propyl ester
3-(1H-Imidazol-5-yl)propyl N-[2-(4-iodophenyl)ethyl]carbamimidothioate
Carbamimidothioic acid, N-[2-(4-iodophenyl)ethyl]-, 3-(1H-imidazol-5-yl)propyl ester
145196-88-9 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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