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5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,9-dihydro-3-(2-methoxyphenyl)-9-methyl-6-propyl-
135445-78-2 | DTXSID70159357

Searched by CAS-RN: Found 1 result for '135445-78-2'.

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Intrinsic Properties

Molecular Formula: C17H18N6O2

Average Mass: 338.371 g/mol

Monoisotopic Mass: 338.149124 g/mol

Structural Identifiers

IUPAC Name: 3-(2-Methoxyphenyl)-9-methyl-6-propyl-6,9-dihydro-5H-[1,2,4]triazolo[3,4-i]purin-5-one

SMILES: CCCN1C2=C(N(C)C=N2)C2=NN=C(N2C1=O)C1=CC=CC=C1OC

InChI String: InChI=1S/C17H18N6O2/c1-4-9-22-15-13(21(2)10-18-15)16-20-19-14(23(16)17(22)24)11-7-5-6-8-12(11)25-3/h5-8,10H,4,9H2,1-3H3

InChIKey: ZJYQQPDYHHUDMM-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/DTXSID70159357 (accessed May 21, 2018), 5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,9-dihydro-3-(2-methoxyphenyl)-9-methyl-6-propyl-

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

-

2.14 (5)

-

2.09

-

1.58 to 2.81

-

Water Solubility

-

1.64e-03 (4)

-

1.45e-04

-

1.11e-05 to 6.25e-03

mol/L

Density

-

1.38 (2)

-

1.38

-

1.35 to 1.41

g/cm^3

Flash Point

-

325 (2)

-

325

-

288 to 361

°C

Melting Point

-

179 (4)

-

168

-

130 to 249

°C

Boiling Point

-

471 (5)

-

467

-

310 to 674

°C

Surface Tension

-

55.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

9.66e-09 (4)

-

7.92e-09

-

1.00e-17 to 2.28e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

9.73e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.71 (1)

- - - - -

Molar Refractivity

-

93.4 (1)

- - - -

cm^3

Molar Volume

-

240 (1)

- - - -

cm^3

Polarizability

-

37.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.14 (5)

2.09

1.58 to 2.81

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.23

Not Available

Not Available

NICEATM

1.58

Not Available

Available

ACD/Labs Consensus

2.00

Not Available

Not Available

ACD/Labs

2.81

Not Available

Not Available

OPERA

2.09

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.64e-03 (4)

1.45e-04

1.11e-05 to 6.25e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.07e-05 mol/L

Not Available

Not Available

NICEATM

6.25e-03 mol/L

Not Available

Available

OPERA

1.11e-05 mol/L

OPERA Model Report

Available

TEST

2.69e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.38 (2)

1.38

1.35 to 1.41

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41 g/cm^3

Not Available

Not Available

TEST

1.35 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

325 (2)

325

288 to 361

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

361 °C

Not Available

Not Available

TEST

288 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

179 (4)

168

130 to 249

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

249 °C

Not Available

Not Available

NICEATM

181 °C

Not Available

Available

OPERA

130 °C

OPERA Model Report

Available

TEST

155 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

471 (5)

467

310 to 674

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

579 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

674 °C

Not Available

Not Available

OPERA

327 °C

OPERA Model Report

Available

TEST

467 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.66e-09 (4)

7.92e-09

1.00e-17 to 2.28e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.17e-10 mmHg

Not Available

Available

ACD/Labs

1.00e-17 mmHg

Not Available

Not Available

OPERA

2.28e-08 mmHg

OPERA Model Report

Available

TEST

1.55e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.73e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.73e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.71

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

93.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

93.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

240 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

240 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

37.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

642 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.34e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.90 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.96 (1)

- - - -

days

Bioconcentration Factor

-

516 (3)

-

73.6

-

10.6 to 1460

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

642 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

642 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.34e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.34e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.90 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.90 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.96 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.96 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

516 (3)

73.6

10.6 to 1460

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1460

Not Available

Available

OPERA

10.6

OPERA Model Report

Available

TEST

73.6

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,9-dihydro-3-(2-methoxyphenyl)-9-methyl-6-propyl-
3-(2-Methoxyphenyl)-9-methyl-6-propyl-6,9-dihydro-5H-[1,2,4]triazolo[3,4-i]purin-5-one
5H-1,2,4-Triazolo[3,4-i]purin-5-one, 6,9-dihydro-3-(2-methoxyphenyl)-9-methyl-6-propyl-
135445-78-2 Active CAS-RN
6,9-Dihydro-9-methyl-6-n-propyl-3-(2-methoxyphenyl)-5H-1,2,4-triazolo(3,4-i)purin-5-one
3-(2-Methoxyphenyl)-9-methyl-6-propyl-6,9-dihydro-5H-1,2,4-triazolo(3,4-i)purin-5-one
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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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