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Hercules 14469
22343-07-3 | DTXSID80176878

Searched by CAS-RN: Found 1 result for '22343-07-3'.

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Intrinsic Properties

Molecular Formula: C15H22NO5PS2

Average Mass: 391.44 g/mol

Monoisotopic Mass: 391.067702 g/mol

Structural Identifiers

IUPAC Name: 3-(Propan-2-yl)phenyl {3-[(dimethoxyphosphorothioyl)sulfanyl]-2-oxopropyl}carbamate

SMILES: COP(=S)(OC)SCC(=O)CNC(=O)OC1=CC=CC(=C1)C(C)C

InChI String: InChI=1S/C15H22NO5PS2/c1-11(2)12-6-5-7-14(8-12)21-15(18)16-9-13(17)10-24-22(23,19-3)20-4/h5-8,11H,9-10H2,1-4H3,(H,16,18)

InChIKey: NEZZLYHNLCQXDS-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/DTXSID80176878 (accessed June 23, 2018), Hercules 14469

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

-

3.74 (5)

-

3.63

-

3.30 to 4.21

-

Water Solubility

-

2.40e-05 (4)

-

2.40e-05

-

5.09e-06 to 4.31e-05

mol/L

Density

-

1.33 (1)

- - - -

g/cm^3

Flash Point

-

234 (1)

- - - -

°C

Melting Point

-

67.5 (4)

-

65.0

-

51.8 to 88.2

°C

Boiling Point

-

382 (3)

-

379

-

310 to 459

°C

Vapor Pressure

-

1.19e-07 (3)

-

4.09e-08

-

6.91e-11 to 3.16e-07

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

5.67e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.74 (5)

3.63

3.30 to 4.21

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.30

Not Available

Not Available

NICEATM

3.49

Not Available

Available

ACD/Labs Consensus

3.63

Not Available

Not Available

ACD/Labs

4.21

Not Available

Not Available

OPERA

4.05

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.40e-05 (4)

2.40e-05

5.09e-06 to 4.31e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.35e-05 mol/L

Not Available

Not Available

NICEATM

3.45e-05 mol/L

Not Available

Available

OPERA

5.09e-06 mol/L

OPERA Model Report

Available

TEST

4.31e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

234 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

234 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

67.5 (4)

65.0

51.8 to 88.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

88.2 °C

Not Available

Not Available

NICEATM

68.2 °C

Not Available

Available

OPERA

51.8 °C

OPERA Model Report

Available

TEST

61.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

382 (3)

379

310 to 459

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

459 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

OPERA

379 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.19e-07 (3)

4.09e-08

6.91e-11 to 3.16e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.91e-11 mmHg

Not Available

Available

OPERA

3.16e-07 mmHg

OPERA Model Report

Available

TEST

4.09e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.67e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

6340 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.32e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

11.8 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.16e-01 (1)

- - - -

days

Bioconcentration Factor

-

25.2 (3)

-

15.5

-

2.13 to 58.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

6340 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6340 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.32e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.32e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

11.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.8 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

25.2 (3)

15.5

2.13 to 58.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.13

Not Available

Available

OPERA

58.0

OPERA Model Report

Available

TEST

15.5

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Hercules 14469
3-(Propan-2-yl)phenyl {3-[(dimethoxyphosphorothioyl)sulfanyl]-2-oxopropyl}carbamate
Carbamic acid, N-[3-[(dimethoxyphosphinothioyl)thio]-2-oxopropyl]-, 3-(1-methylethyl)phenyl ester
22343-07-3 Active CAS-RN
BRN 2017842
3-(1-Methylethyl)phenyl 3-methoxy-7-methyl-6-oxo-2-oxa-4-thia-7-aza-3-phosphaoctan-8-oate 3-sulfide
3-(1-Methylethyl)phenyl(((dimethoxyphosphinothioyl)thio)acetyl)methylcarbamate
NSC 6654
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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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