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Methenamid ESA
NOCAS_52846 | DTXSID9052846

Searched by Approved Name: Found 1 result for 'Dimethenamid ESA'.

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Intrinsic Properties

Molecular Formula: C11H17NO5S2

Average Mass: 307.38 g/mol

Monoisotopic Mass: 307.054815 g/mol

Structural Identifiers

IUPAC Name: 2-[(1-Methoxypropan-2-yl)(4-methylthiophen-3-yl)amino]-2-oxoethane-1-sulfonic acid

SMILES: COCC(C)N(C(=O)CS(O)(=O)=O)C1=CSC=C1C

InChI String: InChI=1S/C11H17NO5S2/c1-8-5-18-6-10(8)12(9(2)4-17-3)11(13)7-19(14,15)16/h5-6,9H,4,7H2,1-3H3,(H,14,15,16)

InChIKey: UZRVVVZNSBSGHK-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/DTXSID9052846 (accessed April 24, 2018), Methenamid ESA

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

-

-0.0934 (4)

-

-0.506

-

-0.749 to 1.39

-

Water Solubility

-

5.91e-02 (3)

-

1.81e-02

-

4.21e-03 to 1.55e-01

mol/L

Density

-

1.37 (2)

-

1.37

-

1.35 to 1.39

g/cm^3

Melting Point

-

144 (3)

-

143

-

127 to 162

°C

Boiling Point

-

330 (3)

-

315

-

306 to 368

°C

Surface Tension

-

57.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.45e-05 (2)

-

4.45e-05

-

1.83e-06 to 8.73e-05

mmHg

LogKoa: Octanol-Air

-

11.3 (1)

- - - - -

Henry's Law

-

3.81e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

73.4 (1)

- - - -

cm^3

Molar Volume

-

222 (1)

- - - -

cm^3

Polarizability

-

29.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.0934 (4)

-0.506

-0.749 to 1.39

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.407

Not Available

Available

ACD/Labs Consensus

-0.749

Not Available

Not Available

ACD/Labs

-0.605

Not Available

Not Available

OPERA

1.39

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.91e-02 (3)

1.81e-02

4.21e-03 to 1.55e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.81e-02 mol/L

Not Available

Available

TEST

4.21e-03 mol/L

TEST Report

Not Available

OPERA

1.55e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.37 (2)

1.37

1.35 to 1.39

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.39 g/cm^3

Not Available

Not Available

TEST

1.35 g/cm^3

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

144 (3)

143

127 to 162

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

127 °C

Not Available

Available

TEST

162 °C

TEST Report

Not Available

OPERA

143 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

330 (3)

315

306 to 368

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

306 °C

Not Available

Available

TEST

368 °C

TEST Report

Not Available

OPERA

315 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.45e-05 (2)

4.45e-05

1.83e-06 to 8.73e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.73e-05 mmHg

Not Available

Available

OPERA

1.83e-06 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.81e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.81e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

73.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

73.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

222 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

222 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

83.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.05e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.24 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.18e-01 (1)

- - - -

days

Bioconcentration Factor

-

15.6 (3)

-

9.78

-

7.10 to 30.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

83.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

83.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.24 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.18e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.18e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

15.6 (3)

9.78

7.10 to 30.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

30.1

Not Available

Available

TEST

7.10

TEST Report

Not Available

OPERA

9.78

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Methenamid ESA
2-[(1-Methoxypropan-2-yl)(4-methylthiophen-3-yl)amino]-2-oxoethane-1-sulfonic acid
Ethanesulfonic acid, 2-[(2-methoxy-1-methylethyl)(4-methyl-3-thienyl)amino]-2-oxo-
NOCAS_52846
Methenamid ethanesulfonic acid
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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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