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Pseudourea, 2,2'-((ethylimino)diethylene)bis(2-thio-, trihydrobromide
100606-95-9 | DTXSID00143426

Searched by CAS-RN: Found 1 result for '100606-95-9'.

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Intrinsic Properties

Molecular Formula: C8H22Br3N5S2

Average Mass: 492.13 g/mol

Monoisotopic Mass: 488.886677 g/mol

Structural Identifiers

IUPAC Name: (Ethylazanediyl)di(ethane-2,1-diyl) dicarbamimidothioate--hydrogen bromide (1/3)

SMILES: Br.Br.Br.CCN(CCSC(N)=N)CCSC(N)=N

InChI String: InChI=1S/C8H19N5S2.3BrH/c1-2-13(3-5-14-7(9)10)4-6-15-8(11)12;;;/h2-6H2,1H3,(H3,9,10)(H3,11,12);3*1H

InChIKey: BBXVGRNTXSZVAZ-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/DTXSID00143426 (accessed June 19, 2018), Pseudourea, 2,2'-((ethylimino)diethylene)bis(2-thio-, trihydrobromide

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

-

8.92e-01 (4)

-

8.58e-01

-

1.77e-01 to 1.67

-

Water Solubility

-

5.98e-03 (2)

-

5.98e-03

-

2.35e-03 to 9.62e-03

mol/L

Density

-

1.33 (1)

- - - -

g/cm^3

Flash Point

-

183 (2)

-

183

-

177 to 189

°C

Melting Point

-

144 (3)

-

172

-

68.3 to 192

°C

Boiling Point

-

335 (3)

-

323

-

294 to 388

°C

Surface Tension

-

58.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.11e-06 (3)

-

3.13e-06

-

9.54e-10 to 3.21e-06

mmHg

LogKoa: Octanol-Air

-

8.41 (1)

- - - - -

Henry's Law

-

2.02e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

66.5 (1)

- - - -

cm^3

Molar Volume

-

187 (1)

- - - -

cm^3

Polarizability

-

26.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

8.92e-01 (4)

8.58e-01

1.77e-01 to 1.67

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.47

Not Available

Available

ACD/Labs Consensus

1.77e-01

Not Available

Not Available

ACD/Labs

2.43e-01

Not Available

Not Available

OPERA

1.67

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.98e-03 (2)

5.98e-03

2.35e-03 to 9.62e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.62e-03 mol/L

Not Available

Available

OPERA

2.35e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.33 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

183 (2)

183

177 to 189

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

189 °C

Not Available

Not Available

TEST

177 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

144 (3)

172

68.3 to 192

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

68.3 °C

Not Available

Available

TEST

172 °C

TEST Report

Not Available

OPERA

192 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

335 (3)

323

294 to 388

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

294 °C

Not Available

Available

ACD/Labs

388 °C

Not Available

Not Available

OPERA

323 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

58.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.11e-06 (3)

3.13e-06

9.54e-10 to 3.21e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.21e-06 mmHg

Not Available

Available

ACD/Labs

3.13e-06 mmHg

Not Available

Not Available

OPERA

9.54e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.02e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.02e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

66.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

187 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

187 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

26.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.08e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

6.27 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.18e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.16 (2)

-

1.16

-

5.19e-03 to 2.31

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.08e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.08e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

6.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.27 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.18e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.18e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.16 (2)

1.16

5.19e-03 to 2.31

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.19e-03

Not Available

Available

OPERA

2.31

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pseudourea, 2,2'-((ethylimino)diethylene)bis(2-thio-, trihydrobromide
(Ethylazanediyl)di(ethane-2,1-diyl) dicarbamimidothioate--hydrogen bromide (1/3)
Carbamimidothioic acid, (ethylimino)di-2,1-ethanediyl ester, hydrobromide (1:3)
100606-95-9 Active CAS-RN
S,2-Di(isothiuroniumethyl)ethylamine dibromide hydrobromide
2,2'-((Ethylimino)diethylene)bis(2-thiopseudourea) trihydrobromide
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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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