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4-Pyridinecarboxylic acid, 5-(aminocarbonyl)-1H-imidazol-4-yl ester
77444-69-0 | DTXSID90228155

Searched by CAS-RN: Found 1 result for '77444-69-0'.

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Intrinsic Properties

Molecular Formula: C10H8N4O3

Average Mass: 232.199 g/mol

Monoisotopic Mass: 232.059640 g/mol

Structural Identifiers

IUPAC Name: 5-Carbamoyl-1H-imidazol-4-yl pyridine-4-carboxylate

SMILES: NC(=O)C1=C(OC(=O)C2=CC=NC=C2)N=CN1

InChI String: InChI=1S/C10H8N4O3/c11-8(15)7-9(14-5-13-7)17-10(16)6-1-3-12-4-2-6/h1-5H,(H2,11,15)(H,13,14)

InChIKey: XUMALMZIRYVIOM-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/DTXSID90228155 (accessed July 22, 2018), 4-Pyridinecarboxylic acid, 5-(aminocarbonyl)-1H-imidazol-4-yl ester

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

-

-0.358 (5)

-

-0.384

-

-1.67 to 7.26e-01

-

Water Solubility

-

1.74e-02 (4)

-

2.09e-02

-

3.18e-03 to 2.46e-02

mol/L

Density

-

1.48 (2)

-

1.48

-

1.47 to 1.49

g/cm^3

Flash Point

-

304 (2)

-

304

-

249 to 358

°C

Melting Point

-

248 (4)

-

235

-

213 to 308

°C

Boiling Point

-

449 (5)

-

411

-

329 to 669

°C

Surface Tension

-

79.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.54e-07 (4)

-

6.41e-09

-

1.00e-17 to 2.20e-06

mmHg

LogKoa: Octanol-Air

-

9.15 (1)

- - - - -

Henry's Law

-

1.60e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

57.4 (1)

- - - -

cm^3

Molar Volume

-

156 (1)

- - - -

cm^3

Polarizability

-

22.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.358 (5)

-0.384

-1.67 to 7.26e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-0.690

Not Available

Not Available

NICEATM

-1.67

Not Available

Available

ACD/Labs Consensus

-0.384

Not Available

Not Available

ACD/Labs

2.28e-01

Not Available

Not Available

OPERA

7.26e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.74e-02 (4)

2.09e-02

3.18e-03 to 2.46e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.43e-02 mol/L

Not Available

Not Available

NICEATM

2.46e-02 mol/L

Not Available

Available

OPERA

1.76e-02 mol/L

OPERA Model Report

Available

TEST

3.18e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.48 (2)

1.48

1.47 to 1.49

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49 g/cm^3

Not Available

Not Available

TEST

1.47 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

304 (2)

304

249 to 358

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

358 °C

Not Available

Not Available

TEST

249 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

248 (4)

235

213 to 308

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

213 °C

Not Available

Not Available

NICEATM

308 °C

Not Available

Available

OPERA

213 °C

OPERA Model Report

Available

TEST

257 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

449 (5)

411

329 to 669

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

502 °C

Not Available

Not Available

NICEATM

334 °C

Not Available

Available

ACD/Labs

669 °C

Not Available

Not Available

OPERA

329 °C

OPERA Model Report

Available

TEST

411 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

79.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

79.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.54e-07 (4)

6.41e-09

1.00e-17 to 2.20e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.20e-06 mmHg

Not Available

Available

ACD/Labs

1.00e-17 mmHg

Not Available

Not Available

OPERA

1.54e-09 mmHg

OPERA Model Report

Available

TEST

1.13e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.15 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.15

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.60e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.60e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

57.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

156 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

156 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

22.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

36.4 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.64e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.51e-01 (1)

- - - -

days

Bioconcentration Factor

-

40.8 (3)

-

1.60

-

8.57e-01 to 120

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

36.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

36.4 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.64e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.64e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.51e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.51e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

40.8 (3)

1.60

8.57e-01 to 120

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

120

Not Available

Available

OPERA

1.60

OPERA Model Report

Available

TEST

8.57e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Pyridinecarboxylic acid, 5-(aminocarbonyl)-1H-imidazol-4-yl ester
5-Carbamoyl-1H-imidazol-4-yl pyridine-4-carboxylate
77444-69-0 Active CAS-RN
5-(Aminocarbonyl)-1H-imidazol-4-yl 4-pyridinecarboxylate
5-Carbamoyl-1H-imidazole-4-yl isonicotinate
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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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