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5-Oxo-1-phenyl-2-pyrazoline-3-carboxylic acid
119-18-6 | DTXSID60152276

Searched by CAS-RN: Found 1 result for '119-18-6'.

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Intrinsic Properties

Molecular Formula: C10H8N2O3

Average Mass: 204.185 g/mol

Monoisotopic Mass: 204.053492 g/mol

Structural Identifiers

IUPAC Name: 5-Oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

SMILES: OC(=O)C1=NN(C(=O)C1)C1=CC=CC=C1

InChI String: InChI=1S/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)

InChIKey: IMZSHPUSPMOODC-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/DTXSID60152276 (accessed April 22, 2018), 5-Oxo-1-phenyl-2-pyrazoline-3-carboxylic acid

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

-

6.35e-01 (5)

-

3.38e-01

-

-0.0770 to 1.38

-

Water Solubility

-

9.17e-02 (4)

-

1.42e-02

-

9.70e-03 to 3.29e-01

mol/L

Density

-

1.36 (2)

-

1.36

-

1.29 to 1.42

g/cm^3

Flash Point

-

182 (2)

-

182

-

181 to 184

°C

Melting Point

-

185 (4)

-

183

-

167 to 206

°C

Boiling Point

-

357 (4)

-

354

-

316 to 402

°C

Surface Tension

-

60.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.72e-07 (4)

-

1.83e-07

-

2.39e-09 to 2.72e-06

mmHg

LogKoa: Octanol-Air

-

8.80 (1)

- - - - -

Henry's Law

-

2.49e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

53.1 (1)

- - - -

cm^3

Molar Volume

-

144 (1)

- - - -

cm^3

Polarizability

-

21.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.35e-01 (5)

3.38e-01

-0.0770 to 1.38

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.33

Not Available

Not Available

NICEATM

2.02e-01

Not Available

Available

ACD/Labs Consensus

3.38e-01

Not Available

Not Available

ACD/Labs

-0.0770

Not Available

Not Available

OPERA

1.38

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.17e-02 (4)

1.42e-02

9.70e-03 to 3.29e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.51e-02 mol/L

Not Available

Not Available

NICEATM

3.29e-01 mol/L

Not Available

Available

OPERA

9.70e-03 mol/L

OPERA Model Report

Available

TEST

1.34e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (2)

1.36

1.29 to 1.42

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.42 g/cm^3

Not Available

Not Available

TEST

1.29 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

182 (2)

182

181 to 184

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

181 °C

Not Available

Not Available

TEST

184 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

185 (4)

183

167 to 206

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

167 °C

Not Available

Not Available

NICEATM

190 °C

Not Available

Available

TEST

176 °C

TEST Report

Not Available

OPERA

206 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

357 (4)

354

316 to 402

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

402 °C

Not Available

Not Available

NICEATM

333 °C

Not Available

Available

ACD/Labs

375 °C

Not Available

Not Available

OPERA

316 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

60.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.72e-07 (4)

1.83e-07

2.39e-09 to 2.72e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.39e-09 mmHg

Not Available

Available

ACD/Labs

2.72e-06 mmHg

Not Available

Not Available

TEST

1.25e-07 mmHg

TEST Report

Not Available

OPERA

2.42e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.80 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.80

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.49e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.49e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

53.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

144 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

144 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

82.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.57e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.41e-02 (1)

- - - -

days

Bioconcentration Factor

-

551 (3)

-

3.54

-

1.32 to 1650

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

82.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

82.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.57e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.57e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.41e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.41e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

551 (3)

3.54

1.32 to 1650

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1650

Not Available

Available

TEST

1.32

TEST Report

Not Available

OPERA

3.54

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5-Oxo-1-phenyl-2-pyrazoline-3-carboxylic acid
5-Oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-phenyl-
119-18-6 Active CAS-RN
EINECS 204-304-6
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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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