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Bamnidazole
31478-45-2 | DTXSID70185378

Searched by CAS-RN: Found 1 result for '31478-45-2'.

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Intrinsic Properties

Molecular Formula: C7H10N4O4

Average Mass: 214.181 g/mol

Monoisotopic Mass: 214.070205 g/mol

Structural Identifiers

IUPAC Name: 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl carbamate

SMILES: CC1=NC=C(N1CCOC(N)=O)[N+]([O-])=O

InChI String: InChI=1S/C7H10N4O4/c1-5-9-4-6(11(13)14)10(5)2-3-15-7(8)12/h4H,2-3H2,1H3,(H2,8,12)

InChIKey: JOVXEDBYAWFQQX-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/DTXSID70185378 (accessed May 27, 2018), Bamnidazole

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

-0.290 (1)

-0.189 (5)

-

-0.270

-0.290

-0.306 to 0.12

-

Water Solubility

-

1.69e-02 (4)

-

4.70e-03

-

6.90e-04 to 5.75e-02

mol/L

Density

-

1.50 (1)

- - - -

g/cm^3

Flash Point

-

244 (2)

-

244

-

224 to 265

°C

Melting Point

-

167 (4)

-

175

-

123 to 196

°C

Boiling Point

-

371 (5)

-

347

-

306 to 514

°C

Vapor Pressure

-

1.29e-06 (4)

-

3.30e-07

-

1.13e-10 to 4.52e-06

mmHg

Viscosity

-

67.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.85 (1)

- - - - -

Henry's Law

-

2.58e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental

-0.290 (1)

-

-0.290

Predicted

-0.189 (5)

-0.270

-0.306 to 0.12

Experimental

Source

Result

PhysPropNCCT

-0.290

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.12

Not Available

Not Available

NICEATM

-0.270

Not Available

Available

ACD/Labs Consensus

-0.205

Not Available

Not Available

ACD/Labs

-0.283

Not Available

Not Available

OPERA

-0.306

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.69e-02 (4)

4.70e-03

6.90e-04 to 5.75e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.09e-03 mol/L

Not Available

Not Available

NICEATM

6.90e-04 mol/L

Not Available

Available

OPERA

3.32e-03 mol/L

OPERA Model Report

Available

TEST

5.75e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.50 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

244 (2)

244

224 to 265

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

265 °C

Not Available

Not Available

TEST

224 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

167 (4)

175

123 to 196

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

154 °C

Not Available

Not Available

NICEATM

195 °C

Not Available

Available

OPERA

196 °C

OPERA Model Report

Available

TEST

123 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

371 (5)

347

306 to 514

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

382 °C

Not Available

Not Available

NICEATM

306 °C

Not Available

Available

ACD/Labs

514 °C

Not Available

Not Available

OPERA

307 °C

OPERA Model Report

Available

TEST

347 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.29e-06 (4)

3.30e-07

1.13e-10 to 4.52e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.53e-09 mmHg

Not Available

Available

ACD/Labs

1.13e-10 mmHg

Not Available

Not Available

OPERA

4.52e-06 mmHg

OPERA Model Report

Available

TEST

6.58e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

67.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

67.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.58e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.58e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

15.2 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.96e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.49 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.99e-02 (1)

- - - -

days

Bioconcentration Factor

-

457 (3)

-

1.80

-

5.21e-01 to 1370

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

15.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.96e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.96e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.49 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.99e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.99e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

457 (3)

1.80

5.21e-01 to 1370

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1370

Not Available

Available

OPERA

1.80

OPERA Model Report

Available

TEST

5.21e-01

TEST Report

Not Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Bamnidazole
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl carbamate
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, carbamate (ester)
31478-45-2 Active CAS-RN
EINECS 250-650-6
2-(2-Methyl-5-nitro-1-imidazolyl)ethyl carbamat
NSC 329676
Bamnidazol
Bamnidazolum
UNII-4X7Y0185J3 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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