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Fenclorim
3740-92-9 | DTXSID90190843

Searched by Approved Name: Found 1 result for 'Fenclorim [ISO]'.

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Intrinsic Properties

Molecular Formula: C10H6Cl2N2

Average Mass: 225.07 g/mol

Monoisotopic Mass: 223.990804 g/mol

Structural Identifiers

IUPAC Name: 4,6-Dichloro-2-phenylpyrimidine

SMILES: ClC1=CC(Cl)=NC(=N1)C1=CC=CC=C1

InChI String: InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H

InChIKey: NRFQZTCQAYEXEE-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/DTXSID90190843 (accessed April 24, 2018), Fenclorim

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

4.17 (1)

3.44 (5)

-

3.73

4.17

2.61 to 4.02

-

Water Solubility

1.11e-05 (1)

2.55e-03 (4)

-

9.18e-05

1.11e-05

1.25e-05 to 1.00e-02

mol/L

Density

-

1.35 (1)

- - - -

g/cm^3

Flash Point

-

138 (2)

-

138

-

119 to 157

°C

Melting Point

93.9 (6)

89.8 (4)

92.5

99.3

92.0 to 96.9

47.9 to 113

°C

Boiling Point

236 (1)

295 (5)

-

303

236

236 to 332

°C

Thermal Conductivity

-

128 (1)

- - - -

mW/(m*K)

Vapor Pressure

9.00e-05 (1)

1.96e-02 (4)

-

1.04e-03

9.00e-05

5.41e-05 to 7.62e-02

mmHg

LogKoa: Octanol-Air

-

7.81 (1)

- - - - -

Henry's Law

-

5.31e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental

4.17 (1)

-

4.17

Predicted

3.44 (5)

3.73

2.61 to 4.02

Experimental

Source

Result

PhysPropNCCT

4.17

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.99

Not Available

Not Available

NICEATM

2.61

Not Available

Available

ACD/Labs Consensus

3.73

Not Available

Not Available

ACD/Labs

4.02

Not Available

Not Available

OPERA

3.85

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.11e-05 (1)

-

1.11e-05

Predicted

2.55e-03 (4)

9.18e-05

1.25e-05 to 1.00e-02

Experimental

Source

Result

PhysPropNCCT

1.11e-05 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.95e-05 mol/L

Not Available

Not Available

NICEATM

1.00e-02 mol/L

Not Available

Available

OPERA

1.25e-05 mol/L

OPERA Model Report

Available

TEST

1.44e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.35 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

138 (2)

138

119 to 157

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

119 °C

Not Available

Not Available

TEST

157 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

93.9 (6)

92.5

92.0 to 96.9

Predicted

89.8 (4)

99.3

47.9 to 113

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

96.9 °C

Biosynth

92.0 °C

Key Organics

92.5 °C

Matrix Scientific

92.5 °C

Matrix Scientific

92.5 °C

PhysPropNCCT

96.9 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

113 °C

Not Available

Not Available

NICEATM

47.9 °C

Not Available

Available

OPERA

107 °C

OPERA Model Report

Available

TEST

91.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

236 (1)

-

236

Predicted

295 (5)

303

236 to 332

Experimental

Source

Result

Biosynth

236 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

332 °C

Not Available

Not Available

NICEATM

275 °C

Not Available

Available

ACD/Labs

236 °C

Not Available

Not Available

OPERA

329 °C

OPERA Model Report

Available

TEST

303 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

128 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

128 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

9.00e-05 (1)

-

9.00e-05

Predicted

1.96e-02 (4)

1.04e-03

5.41e-05 to 7.62e-02

Experimental

Source

Result

PhysPropNCCT

9.00e-05 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.87e-03 mmHg

Not Available

Available

ACD/Labs

7.62e-02 mmHg

Not Available

Not Available

OPERA

5.41e-05 mmHg

OPERA Model Report

Available

TEST

2.11e-04 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.81

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.31e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.31e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

98.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.18e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

12.8 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

132 (1)

- - - -

days

Bioconcentration Factor

-

208 (3)

-

87.4

-

1.05 to 536

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

98.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

98.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.18e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.18e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

12.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.8 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

132 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

132 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

208 (3)

87.4

1.05 to 536

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.05

Not Available

Available

OPERA

87.4

OPERA Model Report

Available

TEST

536

TEST Report

Not Available

Found 11 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Fenclorim
4,6-Dichloro-2-phenylpyrimidine
Pyrimidine, 4,6-dichloro-2-phenyl-
3740-92-9 Active CAS-RN
5-23-08-00007 Beilstein Registry Number
BRN 0142293
4,6-Dichloro-2-phenylpyrimidine
Fenclorim
Fenclorime
NSC 27713
UNII-53665T9BHJ FDA Registry Number
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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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