Success!

Failed to copy.

Difpas-pyrazole
151506-44-4 | DTXSID6048175

Searched by Approved Name: Found 1 result for 'FR140423'.

Image not found
Intrinsic Properties

Molecular Formula: C18H16F2N2O2S

Average Mass: 362.39 g/mol

Monoisotopic Mass: 362.090055 g/mol

Structural Identifiers

IUPAC Name: 3-(Difluoromethyl)-5-[4-(methanesulfinyl)phenyl]-1-(4-methoxyphenyl)-1H-pyrazole

SMILES: COC1=CC=C(C=C1)N1N=C(C=C1C1=CC=C(C=C1)S(C)=O)C(F)F

InChI String: InChI=1S/C18H16F2N2O2S/c1-24-14-7-5-13(6-8-14)22-17(11-16(21-22)18(19)20)12-3-9-15(10-4-12)25(2)23/h3-11,18H,1-2H3

InChIKey: JJAPPCJXQFKMJL-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID6048175 (accessed April 24, 2018), Difpas-pyrazole

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

-

2.82 (5)

-

2.78

-

2.21 to 3.75

-

Water Solubility

-

6.20e-05 (4)

-

6.53e-05

-

3.44e-06 to 1.14e-04

mol/L

Density

-

1.41 (2)

-

1.41

-

1.33 to 1.48

g/cm^3

Flash Point

-

281 (2)

-

281

-

281 to 282

°C

Melting Point

-

157 (4)

-

147

-

128 to 207

°C

Boiling Point

-

435 (4)

-

443

-

310 to 542

°C

Surface Tension

-

46.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.86e-07 (4)

-

2.12e-08

-

2.91e-11 to 7.02e-07

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

3.12e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

94.4 (1)

- - - -

cm^3

Molar Volume

-

272 (1)

- - - -

cm^3

Polarizability

-

37.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.82 (5)

2.78

2.21 to 3.75

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.46

Not Available

Not Available

NICEATM

2.21

Not Available

Available

ACD/Labs Consensus

2.89

Not Available

Not Available

ACD/Labs

2.78

Not Available

Not Available

OPERA

3.75

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.20e-05 (4)

6.53e-05

3.44e-06 to 1.14e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.14e-04 mol/L

Not Available

Not Available

NICEATM

2.12e-05 mol/L

Not Available

Available

OPERA

3.44e-06 mol/L

OPERA Model Report

Available

TEST

1.09e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.41 (2)

1.41

1.33 to 1.48

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.33 g/cm^3

Not Available

Not Available

TEST

1.48 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

281 (2)

281

281 to 282

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

282 °C

Not Available

Not Available

TEST

281 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

157 (4)

147

128 to 207

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

207 °C

Not Available

Not Available

NICEATM

144 °C

Not Available

Available

TEST

128 °C

TEST Report

Not Available

OPERA

149 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

435 (4)

443

310 to 542

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

488 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

542 °C

Not Available

Not Available

OPERA

398 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.86e-07 (4)

2.12e-08

2.91e-11 to 7.02e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.02e-07 mmHg

Not Available

Available

ACD/Labs

2.91e-11 mmHg

Not Available

Not Available

TEST

2.06e-08 mmHg

TEST Report

Not Available

OPERA

2.19e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.12e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.12e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

94.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

94.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

272 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

272 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

37.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

434 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.37e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.05 (1)

- - - -

days

Bioconcentration Factor

-

8410 (3)

-

26.2

-

20.4 to 25200

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

434 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

434 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.37e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8410 (3)

26.2

20.4 to 25200

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

25200

Not Available

Available

TEST

26.2

TEST Report

Not Available

OPERA

20.4

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Difpas-pyrazole
3-(Difluoromethyl)-5-[4-(methanesulfinyl)phenyl]-1-(4-methoxyphenyl)-1H-pyrazole
1H-Pyrazole, 3-(difluoromethyl)-1-(4-methoxyphenyl)-5-[4-(methylsulfinyl)phenyl]-
151506-44-4 Active CAS-RN
Difpas-pyrazole
FR140423
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

3000th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.66e-07

3.33e-05

Ages 12-19

3.37e-07

2.26e-05

Ages 20-65

2.58e-07

2.09e-05

Ages 65+

2.39e-07

1.67e-05

BMI > 30

2.21e-07

1.86e-05

BMI < 30

2.85e-07

1.58e-05

Repro. Age Females

2.21e-07

1.85e-05

Females

3.02e-07

2.38e-05

Males

2.01e-07

1.40e-05

Total

2.28e-07

1.40e-05

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound