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3-Methoxysampangine
128129-42-0 | DTXSID70155819

Searched by CAS-RN: Found 1 result for '128129-42-0'.

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Intrinsic Properties

Molecular Formula: C16H10N2O2

Average Mass: 262.268 g/mol

Monoisotopic Mass: 262.074228 g/mol

Structural Identifiers

IUPAC Name: 3-Methoxy-7H-naphtho[1,2,3-ij][2,7]naphthyridin-7-one

SMILES: COC1=CN=C2C3=CC=CC=C3C(=O)C3=NC=CC1=C23

InChI String: InChI=1S/C16H10N2O2/c1-20-12-8-18-14-9-4-2-3-5-10(9)16(19)15-13(14)11(12)6-7-17-15/h2-8H,1H3

InChIKey: FBVVMYZYZXYLIA-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/DTXSID70155819 (accessed July 22, 2018), 3-Methoxysampangine

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

-

2.46 (5)

-

2.61

-

1.71 to 2.86

-

Water Solubility

-

1.01e-05 (4)

-

6.64e-06

-

7.00e-07 to 2.65e-05

mol/L

Density

-

1.35 (2)

-

1.35

-

1.32 to 1.39

g/cm^3

Flash Point

-

252 (2)

-

252

-

233 to 272

°C

Melting Point

-

172 (4)

-

186

-

119 to 195

°C

Boiling Point

-

413 (5)

-

430

-

315 to 526

°C

Surface Tension

-

68.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.31e-08 (4)

-

1.57e-08

-

3.87e-11 to 6.11e-08

mmHg

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

3.20e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.72 (1)

- - - - -

Molar Refractivity

-

74.6 (1)

- - - -

cm^3

Molar Volume

-

189 (1)

- - - -

cm^3

Polarizability

-

29.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.46 (5)

2.61

1.71 to 2.86

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.75

Not Available

Not Available

NICEATM

1.71

Not Available

Available

ACD/Labs Consensus

2.86

Not Available

Not Available

ACD/Labs

2.37

Not Available

Not Available

OPERA

2.61

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.01e-05 (4)

6.64e-06

7.00e-07 to 2.65e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.65e-05 mol/L

Not Available

Not Available

NICEATM

7.00e-07 mol/L

Not Available

Available

OPERA

1.20e-05 mol/L

OPERA Model Report

Available

TEST

1.25e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (2)

1.35

1.32 to 1.39

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.39 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

233 to 272

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

272 °C

Not Available

Not Available

TEST

233 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

172 (4)

186

119 to 195

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

184 °C

Not Available

Not Available

NICEATM

189 °C

Not Available

Available

OPERA

119 °C

OPERA Model Report

Available

TEST

195 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

413 (5)

430

315 to 526

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

438 °C

Not Available

Not Available

NICEATM

315 °C

Not Available

Available

ACD/Labs

526 °C

Not Available

Not Available

OPERA

356 °C

OPERA Model Report

Available

TEST

430 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

68.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.31e-08 (4)

1.57e-08

3.87e-11 to 6.11e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.11e-08 mmHg

Not Available

Available

ACD/Labs

3.87e-11 mmHg

Not Available

Not Available

OPERA

2.93e-08 mmHg

OPERA Model Report

Available

TEST

2.08e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.20e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.20e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.72

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

74.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

189 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

189 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

122000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.52e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.53e-01 (1)

- - - -

days

Bioconcentration Factor

-

75.0 (3)

-

83.3

-

39.1 to 103

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

122000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

122000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.52e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.52e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.53e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.53e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

75.0 (3)

83.3

39.1 to 103

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

83.3

Not Available

Available

TEST

103

TEST Report

Not Available

OPERA

39.1

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3-Methoxysampangine
3-Methoxy-7H-naphtho[1,2,3-ij][2,7]naphthyridin-7-one
7H-Naphtho[1,2,3-ij][2,7]naphthyridin-7-one, 3-methoxy-
128129-42-0 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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