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Profoxydim
139001-49-3 | DTXSID5057969

Searched by CAS-RN: Found 1 result for '139001-49-3'.

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Intrinsic Properties

Molecular Formula: C24H32ClNO4S

Average Mass: 466.03 g/mol

Monoisotopic Mass: 465.174057 g/mol

Structural Identifiers

IUPAC Name: 2-{N-[2-(4-Chlorophenoxy)propoxy]butanimidoyl}-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one

SMILES: CCCC(=NOCC(C)OC1=CC=C(Cl)C=C1)C1=C(O)CC(CC1=O)C1CCCSC1

InChI String: InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,27H,3-6,11-15H2,1-2H3

InChIKey: KRQUFUKTQHISJB-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/DTXSID5057969 (accessed May 21, 2018), Profoxydim

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

5.94 (5)

-

6.07

-

5.15 to 6.55

-

Water Solubility

-

5.69e-05 (4)

-

1.13e-05

-

6.46e-09 to 2.05e-04

mol/L

Density

-

1.27 (1)

- - - -

g/cm^3

Flash Point

-

315 (1)

- - - -

°C

Melting Point

-

161 (4)

-

150

-

98.1 to 245

°C

Boiling Point

-

480 (4)

-

509

-

306 to 597

°C

Surface Tension

-

44.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.15e-09 (4)

-

5.49e-09

-

4.15e-15 to 9.63e-09

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

9.84e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

125 (1)

- - - -

cm^3

Molar Volume

-

367 (1)

- - - -

cm^3

Polarizability

-

49.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.94 (5)

6.07

5.15 to 6.55

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.55

Not Available

Not Available

NICEATM

6.21

Not Available

Available

ACD/Labs Consensus

5.70

Not Available

Not Available

ACD/Labs

6.07

Not Available

Not Available

OPERA

5.15

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.69e-05 (4)

1.13e-05

6.46e-09 to 2.05e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.46e-09 mol/L

Not Available

Not Available

NICEATM

2.05e-04 mol/L

Not Available

Available

TEST

2.39e-06 mol/L

TEST Report

Not Available

OPERA

2.02e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.27 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

315 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

315 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

161 (4)

150

98.1 to 245

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

245 °C

Not Available

Not Available

NICEATM

98.1 °C

Not Available

Available

TEST

106 °C

TEST Report

Not Available

OPERA

195 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

480 (4)

509

306 to 597

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

569 °C

Not Available

Not Available

NICEATM

306 °C

Not Available

Available

ACD/Labs

597 °C

Not Available

Not Available

OPERA

449 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.15e-09 (4)

5.49e-09

4.15e-15 to 9.63e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.00e-09 mmHg

Not Available

Available

ACD/Labs

4.15e-15 mmHg

Not Available

Not Available

TEST

5.98e-09 mmHg

TEST Report

Not Available

OPERA

9.63e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.84e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.84e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

125 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

125 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

367 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

367 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

49.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

52700 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.12e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.05 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.00 (1)

- - - -

days

Bioconcentration Factor

-

179 (3)

-

32.7

-

1.12e-02 to 505

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

52700 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

52700 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.12e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.12e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.05 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.00 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.00 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

179 (3)

32.7

1.12e-02 to 505

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.12e-02

Not Available

Available

TEST

32.7

TEST Report

Not Available

OPERA

505

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Profoxydim
2-{N-[2-(4-Chlorophenoxy)propoxy]butanimidoyl}-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one
2-Cyclohexen-1-one, 2-[1-[[2-(4-chlorophenoxy)propoxy]imino]butyl]-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-
139001-49-3 Active CAS-RN
2-Cyclohexen-1-one, 2-[1-[[2-(4-chlorophenoxy)propoxy]imino]butyl]-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-
211496-02-5 Deleted CAS-RN
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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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