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6-tert-Butyl-3-hydrazinyl-1,2,4-triazin-5(2H)-one
548462-33-5 | DTXSID60475674

Searched by Approved Name: Found 1 result for 'CTK1F8066'.

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Intrinsic Properties

Molecular Formula: C7H13N5O

Average Mass: 183.215 g/mol

Monoisotopic Mass: 183.112010 g/mol

Structural Identifiers

IUPAC Name: 6-tert-Butyl-3-hydrazinyl-1,2,4-triazin-5(2H)-one

SMILES: CC(C)(C)C1=NNC(NN)=NC1=O

InChI String: InChI=1S/C7H13N5O/c1-7(2,3)4-5(13)9-6(10-8)12-11-4/h8H2,1-3H3,(H2,9,10,12,13)

InChIKey: GFGZLUYEAKGXAN-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/DTXSID60475674 (accessed July 22, 2018), 6-tert-Butyl-3-hydrazinyl-1,2,4-triazin-5(2H)-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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.40e-02 (4)

-

-0.120

-

-0.351 to 7.67e-01

-

Water Solubility

-

2.67e-02 (3)

-

1.63e-03

-

1.72e-04 to 7.84e-02

mol/L

Density

-

1.44 (2)

-

1.44

-

1.38 to 1.50

g/cm^3

Flash Point

-

144 (2)

-

144

-

117 to 170

°C

Melting Point

-

213 (3)

-

215

-

190 to 234

°C

Boiling Point

-

259 (3)

-

264

-

241 to 270

°C

Surface Tension

-

51.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.30e-03 (3)

-

1.27e-09

-

2.78e-10 to 6.90e-03

mmHg

LogKoa: Octanol-Air

-

7.17 (1)

- - - - -

Henry's Law

-

5.85e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

47.2 (1)

- - - -

cm^3

Molar Volume

-

132 (1)

- - - -

cm^3

Polarizability

-

18.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.40e-02 (4)

-0.120

-0.351 to 7.67e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.231

Not Available

Available

ACD/Labs Consensus

-0.00900

Not Available

Not Available

ACD/Labs

-0.351

Not Available

Not Available

OPERA

7.67e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.67e-02 (3)

1.63e-03

1.72e-04 to 7.84e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.63e-03 mol/L

Not Available

Available

TEST

1.72e-04 mol/L

TEST Report

Not Available

OPERA

7.84e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.44 (2)

1.44

1.38 to 1.50

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.38 g/cm^3

Not Available

Not Available

TEST

1.50 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

144 (2)

144

117 to 170

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

117 °C

Not Available

Not Available

TEST

170 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

213 (3)

215

190 to 234

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

234 °C

Not Available

Available

TEST

190 °C

TEST Report

Not Available

OPERA

215 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

259 (3)

264

241 to 270

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

241 °C

Not Available

Available

ACD/Labs

270 °C

Not Available

Not Available

OPERA

264 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

51.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.30e-03 (3)

1.27e-09

2.78e-10 to 6.90e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.78e-10 mmHg

Not Available

Available

ACD/Labs

6.90e-03 mmHg

Not Available

Not Available

OPERA

1.27e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.17

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.85e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.85e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

47.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

132 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

132 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

51.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.17e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.63e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.39 (2)

-

3.39

-

1.86 to 4.93

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

51.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

51.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.17e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.17e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.63e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.63e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.39 (2)

3.39

1.86 to 4.93

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.93

Not Available

Available

OPERA

1.86

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
6-tert-Butyl-3-hydrazinyl-1,2,4-triazin-5(2H)-one
1,2,4-Triazin-5(2H)-one, 6-(1,1-dimethylethyl)-3-hydrazinyl-
548462-33-5 Active CAS-RN
CTK1F8066
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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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