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Metribuzin-DA
35045-02-4 | DTXSID0052839

Searched by Approved Name: Found 1 result for 'Metribuzin-DA'.

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Intrinsic Properties

Molecular Formula: C8H13N3OS

Average Mass: 199.27 g/mol

Monoisotopic Mass: 199.077933 g/mol

Structural Identifiers

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

SMILES: CSC1=NN=C(C(=O)N1)C(C)(C)C

InChI String: InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)

InChIKey: MIWRSUQXSCLDNV-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/DTXSID0052839 (accessed July 20, 2018), Metribuzin-DA

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

-

1.66 (5)

-

1.96

-

3.37e-01 to 2.51

-

Water Solubility

-

6.91e-03 (4)

-

7.73e-03

-

1.60e-03 to 1.06e-02

mol/L

Density

-

1.22 (2)

-

1.22

-

1.21 to 1.24

g/cm^3

Flash Point

-

147 (1)

- - - -

°C

Melting Point

-

179 (4)

-

186

-

136 to 208

°C

Boiling Point

-

355 (3)

-

325

-

303 to 437

°C

Surface Tension

-

41.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.41e-06 (3)

-

1.90e-06

-

4.63e-07 to 1.69e-05

mmHg

LogKoa: Octanol-Air

-

7.77 (1)

- - - - -

Henry's Law

-

1.79e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.59 (1)

- - - - -

Molar Refractivity

-

54.5 (1)

- - - -

cm^3

Molar Volume

-

161 (1)

- - - -

cm^3

Polarizability

-

21.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.66 (5)

1.96

3.37e-01 to 2.51

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.51

Not Available

Not Available

NICEATM

2.09

Not Available

Available

ACD/Labs Consensus

1.38

Not Available

Not Available

ACD/Labs

3.37e-01

Not Available

Not Available

OPERA

1.96

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.91e-03 (4)

7.73e-03

1.60e-03 to 1.06e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.60e-03 mol/L

Not Available

Not Available

NICEATM

8.20e-03 mol/L

Not Available

Available

TEST

7.26e-03 mol/L

TEST Report

Not Available

OPERA

1.06e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.22 (2)

1.22

1.21 to 1.24

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.24 g/cm^3

Not Available

Not Available

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

147 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

147 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

179 (4)

186

136 to 208

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

183 °C

Not Available

Not Available

NICEATM

189 °C

Not Available

Available

TEST

136 °C

TEST Report

Not Available

OPERA

208 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

355 (3)

325

303 to 437

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

437 °C

Not Available

Not Available

NICEATM

303 °C

Not Available

Available

OPERA

325 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

41.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.41e-06 (3)

1.90e-06

4.63e-07 to 1.69e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.63e-07 mmHg

Not Available

Available

TEST

1.69e-05 mmHg

TEST Report

Not Available

OPERA

1.90e-06 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.77 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.77

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.79e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.79e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.59 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

54.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

161 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

161 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

75.6 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.01e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.65 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.97e-02 (1)

- - - -

days

Bioconcentration Factor

-

50.9 (3)

-

4.93

-

3.11 to 145

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

75.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

75.6 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.01e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.01e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.65 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.97e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.97e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

50.9 (3)

4.93

3.11 to 145

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

145

Not Available

Available

TEST

4.93

TEST Report

Not Available

OPERA

3.11

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Metribuzin-DA
6-tert-Butyl-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one
1,2,4-Triazin-5(4H)-one, 6-(1,1-dimethylethyl)-3-(methylthio)-
35045-02-4 Active CAS-RN
Deaminated sencor
Deaminometribuzin
6-(1,1-Dimethylethyl)-3-(methylthio)-1,2,4-triazin-5(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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