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Pyrrolidinium, 1-methyl-1-(3-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)-, methyl sulfate
67466-13-1 | DTXSID30217826

Searched by CAS-RN: Found 1 result for '67466-13-1'.

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Intrinsic Properties

Molecular Formula: C20H27N3O4S2

Average Mass: 437.57 g/mol

Monoisotopic Mass: 437.144299 g/mol

Structural Identifiers

IUPAC Name: 1-Methyl-1-[3-(10H-pyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]pyrrolidin-1-ium methyl sulfate

SMILES: COS([O-])(=O)=O.C[N+]1(CCCN2C3=CC=CC=C3SC3=C2N=CC=C3)CCCC1

InChI String: InChI=1S/C19H24N3S.CH4O4S/c1-22(13-4-5-14-22)15-7-12-21-16-8-2-3-9-17(16)23-18-10-6-11-20-19(18)21;1-5-6(2,3)4/h2-3,6,8-11H,4-5,7,12-15H2,1H3;1H3,(H,2,3,4)/q+1;/p-1

InChIKey: GBQNLEOMONSGTM-UHFFFAOYSA-M

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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/DTXSID30217826 (accessed June 19, 2018), Pyrrolidinium, 1-methyl-1-(3-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)-, methyl sulfate

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

-

1.44 (4)

-

6.47e-01

-

-0.164 to 4.63

-

Water Solubility

-

7.09e-05 (2)

-

7.09e-05

-

3.10e-05 to 1.11e-04

mol/L

Melting Point

-

140 (3)

-

132

-

95.0 to 192

°C

Boiling Point

-

340 (2)

-

340

-

333 to 347

°C

Vapor Pressure

-

2.03e-07 (2)

-

2.03e-07

-

1.78e-07 to 2.27e-07

mmHg

LogKoa: Octanol-Air

-

10.9 (1)

- - - - -

Henry's Law

-

1.13e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.44 (4)

6.47e-01

-0.164 to 4.63

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.22

Not Available

Available

ACD/Labs Consensus

-0.164

Not Available

Not Available

ACD/Labs

7.70e-02

Not Available

Not Available

OPERA

4.63

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.09e-05 (2)

7.09e-05

3.10e-05 to 1.11e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.11e-04 mol/L

Not Available

Available

OPERA

3.10e-05 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

140 (3)

132

95.0 to 192

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

192 °C

Not Available

Available

OPERA

95.0 °C

OPERA Model Report

Available

TEST

132 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

340 (2)

340

333 to 347

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

333 °C

Not Available

Available

OPERA

347 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.03e-07 (2)

2.03e-07

1.78e-07 to 2.27e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.78e-07 mmHg

Not Available

Available

OPERA

2.27e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.9

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.13e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.13e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4070 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.99e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.65 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.64 (1)

- - - -

days

Bioconcentration Factor

-

3080000 (2)

-

3080000

-

18.9 to 6160000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4070 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4070 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.99e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.99e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.65 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.64 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3080000 (2)

3080000

18.9 to 6160000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6160000

Not Available

Available

OPERA

18.9

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pyrrolidinium, 1-methyl-1-(3-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)-, methyl sulfate
1-Methyl-1-[3-(10H-pyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]pyrrolidin-1-ium methyl sulfate
67466-13-1 Active CAS-RN
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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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