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1H-Imidazole-5-carboxamide, 4-(((4-(bis(2-chloroethyl)amino)phenyl)sulfonyl)amino)-1-butyl-2-propyl-
61982-10-3 | DTXSID40211017

Searched by CAS-RN: Found 1 result for '61982-10-3'.

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Intrinsic Properties

Molecular Formula: C21H31Cl2N5O3S

Average Mass: 504.47 g/mol

Monoisotopic Mass: 503.152467 g/mol

Structural Identifiers

IUPAC Name: 4-({4-[Bis(2-chloroethyl)amino]benzene-1-sulfonyl}amino)-1-butyl-2-propyl-1H-imidazole-5-carboxamide

SMILES: CCCCN1C(CCC)=NC(NS(=O)(=O)C2=CC=C(C=C2)N(CCCl)CCCl)=C1C(N)=O

InChI String: InChI=1S/C21H31Cl2N5O3S/c1-3-5-13-28-18(6-4-2)25-21(19(28)20(24)29)26-32(30,31)17-9-7-16(8-10-17)27(14-11-22)15-12-23/h7-10,26H,3-6,11-15H2,1-2H3,(H2,24,29)

InChIKey: CWTTYJZQNYSWCB-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/DTXSID40211017 (accessed April 25, 2018), 1H-Imidazole-5-carboxamide, 4-(((4-(bis(2-chloroethyl)amino)phenyl)sulfonyl)amino)-1-butyl-2-propyl-

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

-

4.36 (5)

-

4.13

-

2.67 to 5.58

-

Water Solubility

-

8.25e-06 (4)

-

6.06e-06

-

3.93e-08 to 2.09e-05

mol/L

Density

-

1.36 (2)

-

1.36

-

1.34 to 1.38

g/cm^3

Flash Point

-

363 (2)

-

363

-

345 to 381

°C

Melting Point

-

224 (4)

-

202

-

176 to 317

°C

Boiling Point

-

514 (4)

-

514

-

303 to 724

°C

Surface Tension

-

50.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.30e-11 (4)

-

2.32e-11

-

0.0 to 2.06e-10

mmHg

LogKoa: Octanol-Air

-

9.70 (1)

- - - - -

Henry's Law

-

1.36e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

130 (1)

- - - -

cm^3

Molar Volume

-

376 (1)

- - - -

cm^3

Polarizability

-

51.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.36 (5)

4.13

2.67 to 5.58

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.30

Not Available

Not Available

NICEATM

2.67

Not Available

Available

ACD/Labs Consensus

4.12

Not Available

Not Available

ACD/Labs

5.58

Not Available

Not Available

OPERA

4.13

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.25e-06 (4)

6.06e-06

3.93e-08 to 2.09e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.93e-08 mol/L

Not Available

Not Available

NICEATM

8.53e-07 mol/L

Not Available

Available

OPERA

2.09e-05 mol/L

OPERA Model Report

Available

TEST

1.13e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (2)

1.36

1.34 to 1.38

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.38 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

363 (2)

363

345 to 381

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

381 °C

Not Available

Not Available

TEST

345 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

224 (4)

202

176 to 317

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

317 °C

Not Available

Not Available

NICEATM

212 °C

Not Available

Available

OPERA

191 °C

OPERA Model Report

Available

TEST

176 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

514 (4)

514

303 to 724

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

724 °C

Not Available

Not Available

NICEATM

303 °C

Not Available

Available

ACD/Labs

706 °C

Not Available

Not Available

OPERA

322 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.30e-11 (4)

2.32e-11

0.0 to 2.06e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.68e-17 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

4.64e-11 mmHg

OPERA Model Report

Available

TEST

2.06e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.70 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.70

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.36e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.36e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

130 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

376 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

376 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

51.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

12800 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.99e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.19 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.75e-01 (1)

- - - -

days

Bioconcentration Factor

-

2630 (3)

-

7.45

-

5.62 to 7890

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

12800 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12800 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.99e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.99e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.19 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.75e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2630 (3)

7.45

5.62 to 7890

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7890

Not Available

Available

OPERA

7.45

OPERA Model Report

Available

TEST

5.62

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-Imidazole-5-carboxamide, 4-(((4-(bis(2-chloroethyl)amino)phenyl)sulfonyl)amino)-1-butyl-2-propyl-
4-({4-[Bis(2-chloroethyl)amino]benzene-1-sulfonyl}amino)-1-butyl-2-propyl-1H-imidazole-5-carboxamide
1H-Imidazole-5-carboxamide, 4-[[[4-[bis(2-chloroethyl)amino]phenyl]sulfonyl]amino]-1-butyl-2-propyl-
61982-10-3 Active CAS-RN
BRN 0946832
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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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