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Itanoxone
58182-63-1 | DTXSID40206908

Searched by CAS-RN: Found 1 result for '58182-63-1'.

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Intrinsic Properties

Molecular Formula: C17H13ClO3

Average Mass: 300.74 g/mol

Monoisotopic Mass: 300.055322 g/mol

Structural Identifiers

IUPAC Name: 4-(2'-Chloro[1,1'-biphenyl]-4-yl)-2-methylidene-4-oxobutanoic acid

SMILES: OC(=O)C(=C)CC(=O)C1=CC=C(C=C1)C1=CC=CC=C1Cl

InChI String: InChI=1S/C17H13ClO3/c1-11(17(20)21)10-16(19)13-8-6-12(7-9-13)14-4-2-3-5-15(14)18/h2-9H,1,10H2,(H,20,21)

InChIKey: HJWLWNLAIBFKDO-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/DTXSID40206908 (accessed July 21, 2018), Itanoxone

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

3.32 (1)

3.88 (5)

-

4.00

3.32

3.05 to 4.55

-

Water Solubility

-

8.78e-05 (4)

-

8.79e-05

-

2.88e-05 to 1.47e-04

mol/L

Density

-

1.28 (2)

-

1.28

-

1.27 to 1.29

g/cm^3

Flash Point

-

246 (2)

-

246

-

228 to 265

°C

Melting Point

-

171 (4)

-

174

-

156 to 182

°C

Boiling Point

-

407 (5)

-

420

-

314 to 514

°C

Surface Tension

-

49.1 (1)

- - - -

dyn/cm

Thermal Conductivity

-

135 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.44e-08 (4)

-

1.47e-08

-

2.11e-11 to 6.84e-08

mmHg

LogKoa: Octanol-Air

-

10.9 (1)

- - - - -

Henry's Law

-

8.99e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

80.8 (1)

- - - -

cm^3

Molar Volume

-

237 (1)

- - - -

cm^3

Polarizability

-

32.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

3.32 (1)

-

3.32

Predicted

3.88 (5)

4.00

3.05 to 4.55

Experimental

Source

Result

PhysPropNCCT

3.32

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.24

Not Available

Not Available

NICEATM

3.05

Not Available

Available

ACD/Labs Consensus

4.00

Not Available

Not Available

ACD/Labs

4.55

Not Available

Not Available

OPERA

3.55

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.78e-05 (4)

8.79e-05

2.88e-05 to 1.47e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.47e-04 mol/L

Not Available

Not Available

NICEATM

3.89e-05 mol/L

Not Available

Available

OPERA

1.37e-04 mol/L

OPERA Model Report

Available

TEST

2.88e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.28 (2)

1.28

1.27 to 1.29

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.27 g/cm^3

Not Available

Not Available

TEST

1.29 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

246 (2)

246

228 to 265

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

265 °C

Not Available

Not Available

TEST

228 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

171 (4)

174

156 to 182

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

182 °C

Not Available

Not Available

NICEATM

166 °C

Not Available

Available

OPERA

156 °C

OPERA Model Report

Available

TEST

182 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

407 (5)

420

314 to 514

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

451 °C

Not Available

Not Available

NICEATM

335 °C

Not Available

Available

ACD/Labs

514 °C

Not Available

Not Available

OPERA

314 °C

OPERA Model Report

Available

TEST

420 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

49.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.1 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

135 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

135 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.44e-08 (4)

1.47e-08

2.11e-11 to 6.84e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.71e-08 mmHg

Not Available

Available

ACD/Labs

2.11e-11 mmHg

Not Available

Not Available

OPERA

2.25e-09 mmHg

OPERA Model Report

Available

TEST

6.84e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.9

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.99e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.99e-09 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

80.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

80.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

237 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

237 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

32.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2310 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.52e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.61 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.07 (1)

- - - -

days

Bioconcentration Factor

-

3400 (3)

-

11.7

-

3.62 to 10200

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2310 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2310 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.52e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.52e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.61 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.07 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3400 (3)

11.7

3.62 to 10200

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

10200

Not Available

Available

OPERA

3.62

OPERA Model Report

Available

TEST

11.7

TEST Report

Not Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Itanoxone
4-(2'-Chloro[1,1'-biphenyl]-4-yl)-2-methylidene-4-oxobutanoic acid
[1,1'-Biphenyl]-4-butanoic acid, 2'-chloro-alpha-methylene-gamma-oxo-
58182-63-1 Active CAS-RN
BRN 2138480
2-Methylene-4-oxo-4-(4'-ortho-chlorophenylphenyl)butyric acid
Acide (chloro-2' biphenylyl-4)-4 methylene-2 oxo-4 butyrique
Itanoxono
Itanoxonum
UNII-1I364Q5595 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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