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5-Imidazolepropionic acid
1074-59-5 | DTXSID30148040

Searched by CAS-RN: Found 1 result for '1074-59-5'.

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Intrinsic Properties

Molecular Formula: C6H8N2O2

Average Mass: 140.142 g/mol

Monoisotopic Mass: 140.058578 g/mol

Structural Identifiers

IUPAC Name: 3-(1H-Imidazol-5-yl)propanoic acid

SMILES: OC(=O)CCC1=CN=CN1

InChI String: InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)

InChIKey: ZCKYOWGFRHAZIQ-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/DTXSID30148040 (accessed June 19, 2018), 5-Imidazolepropionic 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

-

-0.258 (5)

-

-0.149

-

-1.16 to 0.35

-

Water Solubility

-

6.39e-01 (4)

-

4.77e-01

-

6.49e-02 to 1.53

mol/L

Density

-

1.35 (2)

-

1.35

-

1.34 to 1.37

g/cm^3

Flash Point

-

211 (2)

-

211

-

210 to 212

°C

Melting Point

207 (1)

157 (4)

-

152

207

130 to 192

°C

Boiling Point

427 (1)

345 (5)

-

326

427

293 to 427

°C

Surface Tension

-

66.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.27e-05 (4)

-

8.11e-07

-

4.57e-08 to 4.90e-05

mmHg

LogKoa: Octanol-Air

-

7.84 (1)

- - - - -

Henry's Law

-

1.16e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

34.5 (1)

- - - -

cm^3

Molar Volume

-

105 (1)

- - - -

cm^3

Polarizability

-

13.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.258 (5)

-0.149

-1.16 to 0.35

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.35

Not Available

Not Available

NICEATM

-1.16

Not Available

Available

ACD/Labs Consensus

-0.149

Not Available

Not Available

ACD/Labs

-0.540

Not Available

Not Available

OPERA

2.10e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.39e-01 (4)

4.77e-01

6.49e-02 to 1.53

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.43e-01 mol/L

Not Available

Not Available

NICEATM

1.53 mol/L

Not Available

Available

OPERA

2.12e-01 mol/L

OPERA Model Report

Available

TEST

6.49e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (2)

1.35

1.34 to 1.37

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.37 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

211 (2)

211

210 to 212

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

212 °C

Not Available

Not Available

TEST

210 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

207 (1)

-

207

Predicted

157 (4)

152

130 to 192

Experimental

Source

Result

SynQuest

207 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

130 °C

Not Available

Not Available

NICEATM

152 °C

Not Available

Available

OPERA

192 °C

OPERA Model Report

Available

TEST

151 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

427 (1)

-

427

Predicted

345 (5)

326

293 to 427

Experimental

Source

Result

Biosynth

427 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

368 °C

Not Available

Not Available

NICEATM

326 °C

Not Available

Available

ACD/Labs

427 °C

Not Available

Not Available

OPERA

293 °C

OPERA Model Report

Available

TEST

310 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

66.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.27e-05 (4)

8.11e-07

4.57e-08 to 4.90e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.32e-06 mmHg

Not Available

Available

ACD/Labs

4.57e-08 mmHg

Not Available

Not Available

OPERA

3.02e-07 mmHg

OPERA Model Report

Available

TEST

4.90e-05 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.84 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.84

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.16e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.16e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

34.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

105 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

105 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

13.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

13.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

32.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.04e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.33e-01 (1)

- - - -

days

Bioconcentration Factor

-

14200 (3)

-

4.08

-

5.93e-01 to 42700

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

32.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

32.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.04e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.04e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.33e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.33e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

14200 (3)

4.08

5.93e-01 to 42700

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

42700

Not Available

Available

TEST

5.93e-01

TEST Report

Not Available

OPERA

4.08

OPERA Model Report

Available

Found 15 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5-Imidazolepropionic acid
3-(1H-Imidazol-5-yl)propanoic acid
1H-Imidazole-5-propanoic acid
1074-59-5 Active CAS-RN
EINECS 214-045-0
NSC 66737
1H-Imidazole-4-propanoic acid
3-(1H-imidazol-4-yl)propionic acid
3-(Imidazol-4-yl)propionic acid
3-(imidazol-4-yl)propanoic acid
4-imidazolylpropanoic acid
4-imidazolylpropionic acid
Imidazolylpropionic acid
deaminohistidine
dihydrourocanic acid
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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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