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N11-Ethyl-4-hydroxy-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
133627-23-3 | DTXSID30158260

Searched by CAS-RN: Found 1 result for '133627-23-3'.

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Intrinsic Properties

Molecular Formula: C13H12N4O2

Average Mass: 256.265 g/mol

Monoisotopic Mass: 256.096026 g/mol

Structural Identifiers

IUPAC Name: 11-Ethyl-5,11-dihydro-1H-dipyrido[3,2-b:2',3'-e][1,4]diazepine-4,6-dione

SMILES: CCN1C2=C(NC(=O)C3=C1N=CC=C3)C(=O)C=CN2

InChI String: InChI=1S/C13H12N4O2/c1-2-17-11-8(4-3-6-14-11)13(19)16-10-9(18)5-7-15-12(10)17/h3-7H,2H2,1H3,(H,15,18)(H,16,19)

InChIKey: RXVDMYVTIXBBQR-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/DTXSID30158260 (accessed June 21, 2018), N11-Ethyl-4-hydroxy-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

-

-0.492 (5)

-

5.16e-02

-

-2.56 to 8.28e-01

-

Water Solubility

-

1.33e-02 (4)

-

5.65e-03

-

1.98e-05 to 4.18e-02

mol/L

Density

-

1.38 (2)

-

1.38

-

1.33 to 1.44

g/cm^3

Flash Point

-

257 (2)

-

257

-

256 to 257

°C

Melting Point

-

214 (4)

-

206

-

187 to 258

°C

Boiling Point

-

404 (5)

-

407

-

303 to 501

°C

Surface Tension

-

71.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.61e-09 (4)

-

2.42e-10

-

6.00e-12 to 9.95e-09

mmHg

LogKoa: Octanol-Air

-

9.29 (1)

- - - - -

Henry's Law

-

5.79e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

68.3 (1)

- - - -

cm^3

Molar Volume

-

179 (1)

- - - -

cm^3

Polarizability

-

27.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.492 (5)

5.16e-02

-2.56 to 8.28e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.36

Not Available

Not Available

NICEATM

5.16e-02

Not Available

Available

ACD/Labs Consensus

-1.14

Not Available

Not Available

ACD/Labs

-2.56

Not Available

Not Available

OPERA

8.28e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.33e-02 (4)

5.65e-03

1.98e-05 to 4.18e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.18e-02 mol/L

Not Available

Not Available

NICEATM

1.98e-05 mol/L

Not Available

Available

OPERA

5.63e-04 mol/L

OPERA Model Report

Available

TEST

1.07e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.38 (2)

1.38

1.33 to 1.44

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.44 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

257 (2)

257

256 to 257

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

257 °C

Not Available

Not Available

TEST

256 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

214 (4)

206

187 to 258

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

203 °C

Not Available

Not Available

NICEATM

258 °C

Not Available

Available

TEST

208 °C

TEST Report

Not Available

OPERA

187 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

404 (5)

407

303 to 501

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

480 °C

Not Available

Not Available

NICEATM

303 °C

Not Available

Available

ACD/Labs

501 °C

Not Available

Not Available

TEST

407 °C

TEST Report

Not Available

OPERA

329 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

71.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.61e-09 (4)

2.42e-10

6.00e-12 to 9.95e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.00e-12 mmHg

Not Available

Available

ACD/Labs

3.74e-10 mmHg

Not Available

Not Available

TEST

9.95e-09 mmHg

TEST Report

Not Available

OPERA

1.11e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.29

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.79e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.79e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

68.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

179 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

179 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

186 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.50e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.61e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.39 (3)

-

1.34

-

4.83e-01 to 2.33

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

186 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

186 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.50e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.50e-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

2.61e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.61e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.39 (3)

1.34

4.83e-01 to 2.33

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.83e-01

Not Available

Available

TEST

1.34

TEST Report

Not Available

OPERA

2.33

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N11-Ethyl-4-hydroxy-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
11-Ethyl-5,11-dihydro-1H-dipyrido[3,2-b:2',3'-e][1,4]diazepine-4,6-dione
1H-Dipyrido[3,2-b:2',3'-e][1,4]diazepine-4,6-dione, 11-ethyl-5,11-dihydro-
133627-23-3 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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