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Imidodicarbonimidic diamide, N-(4-(4-((chloromethyl)sulfonyl)-2-nitrophenoxy)phenyl)-, monohydrochloride
56947-95-6 | DTXSID50205487

Searched by CAS-RN: Found 1 result for '56947-95-6'.

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Intrinsic Properties

Molecular Formula: C15H16Cl2N6O5S

Average Mass: 463.29 g/mol

Monoisotopic Mass: 462.027994 g/mol

Structural Identifiers

IUPAC Name: N-{4-[4-(Chloromethanesulfonyl)-2-nitrophenoxy]phenyl}triimidodicarbonic diamide--hydrogen chloride (1/1)

SMILES: Cl.NC(=N)N(C(N)=N)C1=CC=C(OC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+]([O-])=O)C=C1

InChI String: InChI=1S/C15H15ClN6O5S.ClH/c16-8-28(25,26)11-5-6-13(12(7-11)22(23)24)27-10-3-1-9(2-4-10)21(14(17)18)15(19)20;/h1-7H,8H2,(H3,17,18)(H3,19,20);1H

InChIKey: ZQPZMIXHYDTRMO-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/DTXSID50205487 (accessed June 23, 2018), Imidodicarbonimidic diamide, N-(4-(4-((chloromethyl)sulfonyl)-2-nitrophenoxy)phenyl)-, monohydrochloride

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

-

5.79e-01 (4)

-

2.51e-01

-

-0.429 to 2.24

-

Water Solubility

-

1.23e-03 (3)

-

2.44e-04

-

1.24e-05 to 3.43e-03

mol/L

Density

-

1.62 (1)

- - - -

g/cm^3

Flash Point

-

305 (2)

-

305

-

281 to 330

°C

Melting Point

-

182 (3)

-

181

-

160 to 204

°C

Boiling Point

-

418 (3)

-

326

-

305 to 623

°C

Vapor Pressure

-

2.02e-08 (3)

-

7.60e-12

-

2.03e-15 to 6.05e-08

mmHg

LogKoa: Octanol-Air

-

9.42 (1)

- - - - -

Henry's Law

-

6.72e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.79e-01 (4)

2.51e-01

-0.429 to 2.24

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.83e-01

Not Available

Available

ACD/Labs Consensus

1.90e-02

Not Available

Not Available

ACD/Labs

-0.429

Not Available

Not Available

OPERA

2.24

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.23e-03 (3)

2.44e-04

1.24e-05 to 3.43e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.24e-05 mol/L

Not Available

Available

OPERA

3.43e-03 mol/L

OPERA Model Report

Available

TEST

2.44e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.62 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

305 (2)

305

281 to 330

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

330 °C

Not Available

Not Available

TEST

281 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

182 (3)

181

160 to 204

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

160 °C

Not Available

Available

OPERA

181 °C

OPERA Model Report

Available

TEST

204 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

418 (3)

326

305 to 623

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

326 °C

Not Available

Available

ACD/Labs

623 °C

Not Available

Not Available

OPERA

305 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.02e-08 (3)

7.60e-12

2.03e-15 to 6.05e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.60e-12 mmHg

Not Available

Available

ACD/Labs

2.03e-15 mmHg

Not Available

Not Available

OPERA

6.05e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.42

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.72e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.72e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

127 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.84e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.43 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.03e-01 (1)

- - - -

days

Bioconcentration Factor

-

61.3 (2)

-

61.3

-

4.75 to 118

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

127 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.84e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.84e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.43 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.03e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.03e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

61.3 (2)

61.3

4.75 to 118

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

118

Not Available

Available

OPERA

4.75

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Imidodicarbonimidic diamide, N-(4-(4-((chloromethyl)sulfonyl)-2-nitrophenoxy)phenyl)-, monohydrochloride
N-{4-[4-(Chloromethanesulfonyl)-2-nitrophenoxy]phenyl}triimidodicarbonic diamide--hydrogen chloride (1/1)
Imidodicarbonimidic diamide, N-[4-[4-[(chloromethyl)sulfonyl]-2-nitrophenoxy]phenyl]-, hydrochloride (1:1)
56947-95-6 Active CAS-RN
N-(4-(4-((Chloromethyl)sulfonyl)-2-nitrophenoxy)phenyl)imidodicarbonimidic diamide HCl
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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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