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4-Iodopyrazole
3469-69-0 | DTXSID30188244

Searched by CAS-RN: Found 1 result for '3469-69-0'.

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Intrinsic Properties

Molecular Formula: C3H3IN2

Average Mass: 193.975 g/mol

Monoisotopic Mass: 193.934090 g/mol

Structural Identifiers

IUPAC Name: 4-Iodo-1H-pyrazole

SMILES: IC1=CNN=C1

InChI String: InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)

InChIKey: LLNQWPTUJJYTTE-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/DTXSID30188244 (accessed July 22, 2018), 4-Iodopyrazole

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

1.70 (1)

1.59 (5)

-

1.63

1.70

1.23 to 1.83

-

Water Solubility

-

2.50e-01 (4)

-

2.80e-01

-

8.55e-03 to 4.33e-01

mol/L

Density

-

1.64 (1)

- - - -

g/cm^3

Flash Point

-

123 (2)

-

123

-

115 to 130

°C

Melting Point

109 (10)

85.7 (4)

109

93.7

108 to 109

51.0 to 105

°C

Boiling Point

291 (1)

258 (5)

-

256

291

234 to 292

°C

Vapor Pressure

-

3.55e-02 (3)

-

9.71e-03

-

3.31e-03 to 9.33e-02

mmHg

LogKoa: Octanol-Air

-

4.77 (1)

- - - - -

Henry's Law

-

1.14e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental

1.70 (1)

-

1.70

Predicted

1.59 (5)

1.63

1.23 to 1.83

Experimental

Source

Result

PhysPropNCCT

1.70

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.23

Not Available

Not Available

NICEATM

1.56

Not Available

Available

ACD/Labs Consensus

1.83

Not Available

Not Available

ACD/Labs

1.70

Not Available

Not Available

OPERA

1.63

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.50e-01 (4)

2.80e-01

8.55e-03 to 4.33e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.55e-03 mol/L

Not Available

Not Available

NICEATM

4.01e-01 mol/L

Not Available

Available

OPERA

1.59e-01 mol/L

OPERA Model Report

Available

TEST

4.33e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.64 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

123 (2)

123

115 to 130

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

130 °C

Not Available

Not Available

TEST

115 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

109 (10)

109

108 to 109

Predicted

85.7 (4)

93.7

51.0 to 105

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

109 °C

TCI

109 °C

Biosynth

109 °C

SynQuest

109 °C

SynQuest

109 °C

Alfa Aesar

109 °C

Manchester Organics

108 °C

Matrix Scientific

108 °C

Matrix Scientific

108 °C

PhysPropNCCT

109 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

51.0 °C

Not Available

Not Available

NICEATM

101 °C

Not Available

Available

OPERA

105 °C

OPERA Model Report

Available

TEST

85.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

291 (1)

-

291

Predicted

258 (5)

256

234 to 292

Experimental

Source

Result

Biosynth

291 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

256 °C

Not Available

Not Available

NICEATM

258 °C

Not Available

Available

ACD/Labs

292 °C

Not Available

Not Available

OPERA

234 °C

OPERA Model Report

Available

TEST

251 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.55e-02 (3)

9.71e-03

3.31e-03 to 9.33e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.71e-03 mmHg

Not Available

Available

ACD/Labs

3.31e-03 mmHg

Not Available

Not Available

OPERA

9.33e-02 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.77 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.77

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.14e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

5.09 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.88e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.13 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.88e-01 (1)

- - - -

days

Bioconcentration Factor

-

17.2 (3)

-

6.44

-

4.32 to 40.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

5.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.09 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.88e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.88e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.13 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.88e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.88e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

17.2 (3)

6.44

4.32 to 40.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

40.9

Not Available

Available

OPERA

4.32

OPERA Model Report

Available

TEST

6.44

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Iodopyrazole
4-Iodo-1H-pyrazole
1H-Pyrazole, 4-iodo-
3469-69-0 Active CAS-RN
EINECS 222-434-1
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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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