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as-Triazin-3(2H)-one, 5,6-bis(p-(dimethylamino)phenyl)-2-ethyl-
102429-83-4 | DTXSID10145077

Searched by CAS-RN: Found 1 result for '102429-83-4'.

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Intrinsic Properties

Molecular Formula: C21H25N5O

Average Mass: 363.465 g/mol

Monoisotopic Mass: 363.205910 g/mol

Structural Identifiers

IUPAC Name: 5,6-Bis[4-(dimethylamino)phenyl]-2-ethyl-1,2,4-triazin-3(2H)-one

SMILES: CCN1N=C(C2=CC=C(C=C2)N(C)C)C(=NC1=O)C1=CC=C(C=C1)N(C)C

InChI String: InChI=1S/C21H25N5O/c1-6-26-21(27)22-19(15-7-11-17(12-8-15)24(2)3)20(23-26)16-9-13-18(14-10-16)25(4)5/h7-14H,6H2,1-5H3

InChIKey: PYCRCPLOYJASEI-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/DTXSID10145077 (accessed July 22, 2018), as-Triazin-3(2H)-one, 5,6-bis(p-(dimethylamino)phenyl)-2-ethyl-

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

-

2.74 (5)

-

2.09

-

1.66 to 4.74

-

Water Solubility

-

2.49e-05 (4)

-

1.90e-05

-

1.27e-06 to 6.05e-05

mol/L

Density

-

1.17 (2)

-

1.17

-

1.14 to 1.20

g/cm^3

Flash Point

-

257 (2)

-

257

-

253 to 261

°C

Melting Point

-

155 (4)

-

148

-

115 to 211

°C

Boiling Point

-

418 (4)

-

422

-

320 to 508

°C

Surface Tension

-

41.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.63e-07 (4)

-

4.13e-09

-

1.92e-10 to 1.05e-06

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

1.22e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

110 (1)

- - - -

cm^3

Molar Volume

-

320 (1)

- - - -

cm^3

Polarizability

-

43.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.74 (5)

2.09

1.66 to 4.74

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.74

Not Available

Not Available

NICEATM

1.99

Not Available

Available

ACD/Labs Consensus

3.20

Not Available

Not Available

ACD/Labs

2.09

Not Available

Not Available

OPERA

1.66

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.49e-05 (4)

1.90e-05

1.27e-06 to 6.05e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.27e-06 mol/L

Not Available

Not Available

NICEATM

6.05e-05 mol/L

Not Available

Available

OPERA

6.47e-06 mol/L

OPERA Model Report

Available

TEST

3.16e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.17 (2)

1.17

1.14 to 1.20

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.14 g/cm^3

Not Available

Not Available

TEST

1.20 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

257 (2)

257

253 to 261

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

261 °C

Not Available

Not Available

TEST

253 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

155 (4)

148

115 to 211

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

211 °C

Not Available

Not Available

NICEATM

145 °C

Not Available

Available

OPERA

115 °C

OPERA Model Report

Available

TEST

151 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

418 (4)

422

320 to 508

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

496 °C

Not Available

Not Available

NICEATM

320 °C

Not Available

Available

ACD/Labs

508 °C

Not Available

Not Available

OPERA

348 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.63e-07 (4)

4.13e-09

1.92e-10 to 1.05e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.05e-06 mmHg

Not Available

Available

ACD/Labs

1.92e-10 mmHg

Not Available

Not Available

OPERA

4.67e-09 mmHg

OPERA Model Report

Available

TEST

3.60e-09 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

1.22e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.22e-08 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

110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

110 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

320 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

320 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

43.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

485 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.04e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.25 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.60 (1)

- - - -

days

Bioconcentration Factor

-

19.9 (3)

-

9.57

-

1.53 to 48.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

485 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

485 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.04e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.04e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.25 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.60 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

19.9 (3)

9.57

1.53 to 48.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.53

Not Available

Available

OPERA

9.57

OPERA Model Report

Available

TEST

48.5

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
as-Triazin-3(2H)-one, 5,6-bis(p-(dimethylamino)phenyl)-2-ethyl-
5,6-Bis[4-(dimethylamino)phenyl]-2-ethyl-1,2,4-triazin-3(2H)-one
1,2,4-Triazin-3(2H)-one, 5,6-bis[4-(dimethylamino)phenyl]-2-ethyl-
102429-83-4 Active CAS-RN
5,6-Bis(p-(dimethylamino)phenyl)-2-ethyl-as-triazin-3(2H)-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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