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N11-Ethyl-8-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
133627-31-3 | DTXSID10158268

Searched by CAS-RN: Found 1 result for '133627-31-3'.

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Intrinsic Properties

Molecular Formula: C14H14N4O

Average Mass: 254.293 g/mol

Monoisotopic Mass: 254.116761 g/mol

Structural Identifiers

IUPAC Name: 11-Ethyl-8-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

SMILES: CCN1C2=C(NC(=O)C3=C1N=CC(C)=C3)C=CC=N2

InChI String: InChI=1S/C14H14N4O/c1-3-18-12-10(7-9(2)8-16-12)14(19)17-11-5-4-6-15-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)

InChIKey: CRZMHAWMAAZBBW-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/DTXSID10158268 (accessed July 22, 2018), N11-Ethyl-8-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one

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

-

2.23 (5)

-

2.08

-

1.23 to 3.59

-

Water Solubility

-

3.41e-04 (4)

-

3.02e-04

-

5.90e-06 to 7.53e-04

mol/L

Density

-

1.22 (2)

-

1.22

-

1.22

g/cm^3

Flash Point

-

207 (2)

-

207

-

195 to 220

°C

Melting Point

-

180 (4)

-

181

-

170 to 190

°C

Boiling Point

-

373 (5)

-

385

-

310 to 451

°C

Surface Tension

-

50.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.56e-04 (4)

-

7.74e-07

-

3.63e-09 to 1.02e-03

mmHg

LogKoa: Octanol-Air

-

11.3 (1)

- - - - -

Henry's Law

-

1.82e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

71.2 (1)

- - - -

cm^3

Molar Volume

-

208 (1)

- - - -

cm^3

Polarizability

-

28.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.23 (5)

2.08

1.23 to 3.59

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.59

Not Available

Not Available

NICEATM

1.23

Not Available

Available

ACD/Labs Consensus

2.03

Not Available

Not Available

ACD/Labs

2.20

Not Available

Not Available

OPERA

2.08

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.41e-04 (4)

3.02e-04

5.90e-06 to 7.53e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.90e-06 mol/L

Not Available

Not Available

NICEATM

5.26e-04 mol/L

Not Available

Available

OPERA

7.75e-05 mol/L

OPERA Model Report

Available

TEST

7.53e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.22 (2)

1.22

1.22

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.22 g/cm^3

Not Available

Not Available

TEST

1.22 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

207 (2)

207

195 to 220

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

195 °C

Not Available

Not Available

TEST

220 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

180 (4)

181

170 to 190

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

190 °C

Not Available

Not Available

NICEATM

181 °C

Not Available

Available

TEST

170 °C

TEST Report

Not Available

OPERA

181 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

373 (5)

385

310 to 451

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

451 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

399 °C

Not Available

Not Available

TEST

385 °C

TEST Report

Not Available

OPERA

321 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.56e-04 (4)

7.74e-07

3.63e-09 to 1.02e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.02e-03 mmHg

Not Available

Available

ACD/Labs

1.41e-06 mmHg

Not Available

Not Available

TEST

1.39e-07 mmHg

TEST Report

Not Available

OPERA

3.63e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.82e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.82e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

71.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

208 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

208 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

648 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

6.97e-01 (1)

- - - -

days

Bioconcentration Factor

-

3450 (3)

-

11.6

-

10.5 to 10300

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

648 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

648 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

6.97e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.97e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3450 (3)

11.6

10.5 to 10300

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

10300

Not Available

Available

TEST

11.6

TEST Report

Not Available

OPERA

10.5

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N11-Ethyl-8-methyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
11-Ethyl-8-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
6H-Dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-8-methyl-
133627-31-3 Active CAS-RN
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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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