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Iopanoic acid
96-83-3 | DTXSID6023159

Searched by CAS-RN: Found 1 result for '96-83-3'.

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Intrinsic Properties

Molecular Formula: C11H12I3NO2

Average Mass: 570.935 g/mol

Monoisotopic Mass: 570.800210 g/mol

Structural Identifiers

IUPAC Name: 2-[(3-Amino-2,4,6-triiodophenyl)methyl]butanoic acid

SMILES: CCC(CC1=C(I)C=C(I)C(N)=C1I)C(O)=O

InChI String: InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)

InChIKey: OIRFJRBSRORBCM-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/DTXSID6023159 (accessed July 22, 2018), Iopanoic 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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.37 (5)

-

4.19

-

3.60 to 5.78

-

Water Solubility

-

1.27e-04 (4)

-

4.41e-05

-

1.26e-08 to 4.18e-04

mol/L

Density

-

2.60 (2)

-

2.60

-

2.43 to 2.77

g/cm^3

Flash Point

-

279 (2)

-

279

-

274 to 283

°C

Melting Point

154 (4)

184 (4)

154

178

153 to 155

167 to 212

°C

Boiling Point

529 (1)

450 (5)

-

430

529

392 to 529

°C

Surface Tension

-

67.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.15e-08 (3)

-

5.06e-12

-

1.42e-12 to 2.14e-07

mmHg

LogKoa: Octanol-Air

-

9.40 (1)

- - - - -

Henry's Law

-

5.26e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.73 (1)

- - - - -

Molar Refractivity

-

94.2 (1)

- - - -

cm^3

Molar Volume

-

235 (1)

- - - -

cm^3

Polarizability

-

37.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.37 (5)

4.19

3.60 to 5.78

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.78

Not Available

Not Available

NICEATM

4.29

Not Available

Available

ACD/Labs Consensus

4.00

Not Available

Not Available

ACD/Labs

4.19

Not Available

Not Available

OPERA

3.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.27e-04 (4)

4.41e-05

1.26e-08 to 4.18e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.26e-08 mol/L

Not Available

Not Available

NICEATM

1.23e-06 mol/L

Not Available

Available

OPERA

4.18e-04 mol/L

OPERA Model Report

Available

TEST

8.69e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.60 (2)

2.60

2.43 to 2.77

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.43 g/cm^3

Not Available

Not Available

TEST

2.77 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

279 (2)

279

274 to 283

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

274 °C

Not Available

Not Available

TEST

283 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

154 (4)

154

153 to 155

Predicted

184 (4)

178

167 to 212

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

155 °C

TCI

153 °C

Biosynth

153 °C

PhysPropNCCT

155 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

212 °C

Not Available

Not Available

NICEATM

173 °C

Not Available

Available

TEST

183 °C

TEST Report

Not Available

OPERA

167 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

529 (1)

-

529

Predicted

450 (5)

430

392 to 529

Experimental

Source

Result

Biosynth

529 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

498 °C

Not Available

Not Available

NICEATM

392 °C

Not Available

Available

ACD/Labs

529 °C

Not Available

Not Available

TEST

430 °C

TEST Report

Not Available

OPERA

403 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

67.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

67.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.15e-08 (3)

5.06e-12

1.42e-12 to 2.14e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.42e-12 mmHg

Not Available

Available

ACD/Labs

5.06e-12 mmHg

Not Available

Not Available

OPERA

2.14e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.26e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.26e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.73 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.73

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

94.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

94.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

235 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

235 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

37.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3250 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.70e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.91 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.81e-01 (1)

- - - -

days

Bioconcentration Factor

-

194 (2)

-

194

-

11.0 to 377

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3250 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3250 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.70e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.70e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.91 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.81e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.81e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

194 (2)

194

11.0 to 377

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

377

Not Available

Available

OPERA

11.0

OPERA Model Report

Available

Found 31 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Iopanoic acid
2-[(3-Amino-2,4,6-triiodophenyl)methyl]butanoic acid
Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-
96-83-3 Active CAS-RN
3-Amino-alpha-ethyl-2,4,6-triiodobenzenepropanoic acid
3-Amino-alpha-ethyl-2,4,6-triiodohydrocinnamic acid
2-(3-Amino-2,4,6-triiodobenzyl)butyric acid
3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropanoic acid
beta-(3-Amino-2,4,6-triiodophenyl)-alpha-ethylpropionic acid
Bilijodon
BRN 2220381
Choladine
Cholevid
Cistobil
Colepax
Copanoic
EINECS 202-539-9
2-Ethyl-3-(3-amino-2,4,6-triiodophenyl)propionic acid
Iodopanoic acid
Iopagnost
Iopanoicum
Jopagnost
Jopanoic acid
NSC 41706
Polognost
Telepaque
Teletrast
Acide iopanoique
Acido iopanoico
Acidum iopanoicum
UNII-FE9794P71J FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1317th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

5.89e-07

4.91e-05

Ages 12-19

4.68e-07

2.83e-05

Ages 20-65

3.60e-07

2.91e-05

Ages 65+

3.62e-07

2.99e-05

BMI > 30

3.86e-07

2.59e-05

BMI < 30

4.26e-07

2.29e-05

Repro. Age Females

3.98e-07

2.89e-05

Females

4.92e-07

2.88e-05

Males

3.52e-07

1.93e-05

Total

4.34e-07

2.92e-05

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Executive Summary

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