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YM 934
136544-11-1 | DTXSID90159834

Searched by CAS-RN: Found 1 result for '136544-11-1'.

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Intrinsic Properties

Molecular Formula: C15H15N3O4

Average Mass: 301.302 g/mol

Monoisotopic Mass: 301.106256 g/mol

Structural Identifiers

IUPAC Name: 2,2-Dimethyl-6-nitro-4-(1-oxo-1lambda5-pyridin-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

SMILES: CC1(C)CN(C2=C(O1)C=CC(=C2)[N+]([O-])=O)C1=CC=CC=[N+]1[O-]

InChI String: InChI=1S/C15H15N3O4/c1-15(2)10-16(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-13(12)22-15/h3-9H,10H2,1-2H3

InChIKey: GOTJEXSHEQBBSV-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/DTXSID90159834 (accessed April 22, 2018), YM 934

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

-

1.50 (5)

-

1.26

-

3.61e-01 to 2.77

-

Water Solubility

-

1.03e-03 (4)

-

2.25e-04

-

2.97e-05 to 3.63e-03

mol/L

Density

-

1.34 (2)

-

1.34

-

1.32 to 1.35

g/cm^3

Flash Point

-

252 (2)

-

252

-

220 to 283

°C

Melting Point

-

169 (4)

-

173

-

139 to 192

°C

Boiling Point

-

411 (4)

-

394

-

313 to 544

°C

Surface Tension

-

55.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.72e-07 (3)

-

1.86e-07

-

6.86e-12 to 3.31e-07

mmHg

LogKoa: Octanol-Air

-

8.52 (1)

- - - - -

Henry's Law

-

2.30e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

80.0 (1)

- - - -

cm^3

Molar Volume

-

223 (1)

- - - -

cm^3

Polarizability

-

31.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.50 (5)

1.26

3.61e-01 to 2.77

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.77

Not Available

Not Available

NICEATM

3.61e-01

Not Available

Available

ACD/Labs Consensus

1.26

Not Available

Not Available

ACD/Labs

4.76e-01

Not Available

Not Available

OPERA

2.65

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.03e-03 (4)

2.25e-04

2.97e-05 to 3.63e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.08e-05 mol/L

Not Available

Not Available

NICEATM

3.80e-04 mol/L

Not Available

Available

OPERA

2.97e-05 mol/L

OPERA Model Report

Available

TEST

3.63e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (2)

1.34

1.32 to 1.35

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.35 g/cm^3

Not Available

Not Available

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

252 (2)

252

220 to 283

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

283 °C

Not Available

Not Available

TEST

220 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

169 (4)

173

139 to 192

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

192 °C

Not Available

Not Available

NICEATM

162 °C

Not Available

Available

OPERA

139 °C

OPERA Model Report

Available

TEST

184 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

411 (4)

394

313 to 544

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

456 °C

Not Available

Not Available

NICEATM

313 °C

Not Available

Available

ACD/Labs

544 °C

Not Available

Not Available

OPERA

332 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.72e-07 (3)

1.86e-07

6.86e-12 to 3.31e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.31e-07 mmHg

Not Available

Available

ACD/Labs

6.86e-12 mmHg

Not Available

Not Available

OPERA

1.86e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.52

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.30e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.30e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

80.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

80.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

223 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

223 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

31.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

9580 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.38e-01 (1)

- - - -

days

Bioconcentration Factor

-

231 (2)

-

231

-

125 to 337

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

9580 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9580 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 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

3.38e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.38e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

231 (2)

231

125 to 337

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

337

Not Available

Available

OPERA

125

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
YM 934
2,2-Dimethyl-6-nitro-4-(1-oxo-1lambda5-pyridin-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
2H-1,4-Benzoxazine, 3,4-dihydro-2,2-dimethyl-6-nitro-4-(1-oxido-2-pyridinyl)-
136544-11-1 Active CAS-RN
2-(3,4-Dihydro-2,2-dimethyl-6-nitro-2H-1,4-benzoxazin-4-yl)pyridine N-oxide
UNII-Z0E489238B 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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