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Carbamodithioic acid, (2-(ethenyloxy)ethyl)-, butyl ester
126560-46-1 | DTXSID90155215

Searched by CAS-RN: Found 1 result for '126560-46-1'.

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Intrinsic Properties

Molecular Formula: C9H17NOS2

Average Mass: 219.36 g/mol

Monoisotopic Mass: 219.075157 g/mol

Structural Identifiers

IUPAC Name: Butyl [2-(ethenyloxy)ethyl]carbamodithioate

SMILES: CCCCSC(=S)NCCOC=C

InChI String: InChI=1S/C9H17NOS2/c1-3-5-8-13-9(12)10-6-7-11-4-2/h4H,2-3,5-8H2,1H3,(H,10,12)

InChIKey: MJKRQBMGILXIMF-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/DTXSID90155215 (accessed July 19, 2018), Carbamodithioic acid, (2-(ethenyloxy)ethyl)-, butyl 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

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

-

2.65 (5)

-

2.61

-

2.04 to 3.33

-

Water Solubility

-

6.08e-03 (4)

-

7.39e-04

-

5.56e-04 to 2.23e-02

mol/L

Density

-

1.11 (2)

-

1.11

-

1.06 to 1.16

g/cm^3

Flash Point

-

134 (2)

-

134

-

132 to 135

°C

Melting Point

-

65.3 (4)

-

79.3

-

17.1 to 85.4

°C

Boiling Point

-

288 (4)

-

289

-

265 to 309

°C

Surface Tension

-

41.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.51e-02 (3)

-

1.20e-03

-

3.94e-05 to 4.40e-02

mmHg

LogKoa: Octanol-Air

-

9.17 (1)

- - - - -

Henry's Law

-

1.74e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

64.1 (1)

- - - -

cm^3

Molar Volume

-

206 (1)

- - - -

cm^3

Polarizability

-

25.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.65 (5)

2.61

2.04 to 3.33

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.18

Not Available

Not Available

NICEATM

3.33

Not Available

Available

ACD/Labs Consensus

2.61

Not Available

Not Available

ACD/Labs

3.08

Not Available

Not Available

OPERA

2.04

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.08e-03 (4)

7.39e-04

5.56e-04 to 2.23e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.23e-02 mol/L

Not Available

Not Available

NICEATM

5.56e-04 mol/L

Not Available

Available

OPERA

6.71e-04 mol/L

OPERA Model Report

Available

TEST

8.07e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.11 (2)

1.11

1.06 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.06 g/cm^3

Not Available

Not Available

TEST

1.16 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

134 (2)

134

132 to 135

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

135 °C

Not Available

Not Available

TEST

132 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

65.3 (4)

79.3

17.1 to 85.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

85.4 °C

Not Available

Not Available

NICEATM

17.1 °C

Not Available

Available

OPERA

83.3 °C

OPERA Model Report

Available

TEST

75.4 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

288 (4)

289

265 to 309

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

309 °C

Not Available

Not Available

NICEATM

265 °C

Not Available

Available

ACD/Labs

299 °C

Not Available

Not Available

OPERA

278 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.51e-02 (3)

1.20e-03

3.94e-05 to 4.40e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.40e-02 mmHg

Not Available

Available

ACD/Labs

1.20e-03 mmHg

Not Available

Not Available

OPERA

3.94e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.17

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.74e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

64.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

206 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

206 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

25.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

456 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.59e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.51e-01 (1)

- - - -

days

Bioconcentration Factor

-

11.6 (3)

-

7.38

-

9.51e-01 to 26.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

456 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

456 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.59e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.59e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.51e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.51e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.6 (3)

7.38

9.51e-01 to 26.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.51e-01

Not Available

Available

TEST

7.38

TEST Report

Not Available

OPERA

26.6

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Carbamodithioic acid, (2-(ethenyloxy)ethyl)-, butyl ester
Butyl [2-(ethenyloxy)ethyl]carbamodithioate
Carbamodithioic acid, N-[2-(ethenyloxy)ethyl]-, butyl ester
126560-46-1 Active CAS-RN
BRN 3539490
Butyl (2-(ethenyloxy)ethyl)carbamodithioate
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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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