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Desethylsebutylazine
37019-18-4 | DTXSID20407557

Searched by Synonym: Found 1 result for 'SEBUTHYLAZINE-DESETHYL'.

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Intrinsic Properties

Molecular Formula: C7H12ClN5

Average Mass: 201.66 g/mol

Monoisotopic Mass: 201.078123 g/mol

Structural Identifiers

IUPAC Name: N2-(Butan-2-yl)-6-chloro-1,3,5-triazine-2,4-diamine

SMILES: CCC(C)NC1=NC(Cl)=NC(N)=N1

InChI String: InChI=1S/C7H12ClN5/c1-3-4(2)10-7-12-5(8)11-6(9)13-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13)

InChIKey: VMYDDULRGBGGBN-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/DTXSID20407557 (accessed July 20, 2018), Desethylsebutylazine

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

-

1.32 (2)

-

1.32

-

7.11e-01 to 1.93

-

Water Solubility

-

3.81e-04 (1)

- - - -

mol/L

Flash Point

-

105 (1)

- - - -

°C

Melting Point

-

151 (1)

- - - -

°C

Boiling Point

-

292 (2)

-

292

-

249 to 334

°C

Vapor Pressure

-

1.16e-02 (2)

-

1.16e-02

-

4.43e-08 to 2.31e-02

mmHg

LogKoa: Octanol-Air

-

8.35 (1)

- - - - -

Henry's Law

-

2.37e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.32 (2)

1.32

7.11e-01 to 1.93

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

7.11e-01

Not Available

Not Available

OPERA

1.93

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.81e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.81e-04 mol/L

OPERA Model Report

Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

105 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

105 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

151 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

151 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

292 (2)

292

249 to 334

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

249 °C

Not Available

Not Available

OPERA

334 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.16e-02 (2)

1.16e-02

4.43e-08 to 2.31e-02

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

2.31e-02 mmHg

Not Available

Not Available

OPERA

4.43e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.35

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.37e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.37e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

196 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.97e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.53e-01 (1)

- - - -

days

Bioconcentration Factor

-

10.6 (1)

- - - - -

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

196 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

196 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.97e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.97e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.53e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Desethylsebutylazine
N2-(Butan-2-yl)-6-chloro-1,3,5-triazine-2,4-diamine
1,3,5-Triazine-2,4-diamine, 6-chloro-N2-(1-methylpropyl)-
37019-18-4 Active CAS-RN
1,​3,​5-​Triazine-​2,​4-​diamine, 6-​chloro-​N2-​(1-​methylpropyl)​-
1,3,5-Triazine-2,4-diamine, 6-chloro-N-(1-methylpropyl)- (
6-Chloro-N2-(1-methylpropyl)-1,3,5-triazine-2,4-diamine
2-Chloro-4-amino-6-sec-butylamino-s-triazine
Deethyl sebuthylazine
Sebuthylazin-desethyl
Sebuthylazine-desethyl
SEBUTHYLAZINE-DESETHYL
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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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