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4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 8-chloro-1-(4-morpholinylmethyl)-
110216-05-2 | DTXSID10149176

Searched by CAS-RN: Found 1 result for '110216-05-2'.

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Intrinsic Properties

Molecular Formula: C14H15ClN4OS

Average Mass: 322.81 g/mol

Monoisotopic Mass: 322.065510 g/mol

Structural Identifiers

IUPAC Name: 8-Chloro-1-[(morpholin-4-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine

SMILES: ClC1=CC2=C(SCC3=NN=C(CN4CCOCC4)N23)C=C1

InChI String: InChI=1S/C14H15ClN4OS/c15-10-1-2-12-11(7-10)19-13(16-17-14(19)9-21-12)8-18-3-5-20-6-4-18/h1-2,7H,3-6,8-9H2

InChIKey: YOXZMLSYCCTZFT-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/DTXSID10149176 (accessed July 22, 2018), 4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 8-chloro-1-(4-morpholinylmethyl)-

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

-

1.84 (5)

-

1.87

-

1.20 to 2.27

-

Water Solubility

-

1.65e-03 (4)

-

1.21e-03

-

1.83e-05 to 4.14e-03

mol/L

Density

-

1.49 (2)

-

1.49

-

1.40 to 1.57

g/cm^3

Flash Point

-

277 (2)

-

277

-

274 to 281

°C

Melting Point

-

157 (4)

-

157

-

128 to 185

°C

Boiling Point

-

401 (5)

-

407

-

297 to 541

°C

Surface Tension

-

64.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

8.71e-09 (4)

-

4.08e-09

-

8.96e-12 to 2.67e-08

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

1.82e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.76 (1)

- - - - -

Molar Refractivity

-

84.7 (1)

- - - -

cm^3

Molar Volume

-

205 (1)

- - - -

cm^3

Polarizability

-

33.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.84 (5)

1.87

1.20 to 2.27

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.20

Not Available

Not Available

NICEATM

1.87

Not Available

Available

ACD/Labs Consensus

2.09

Not Available

Not Available

ACD/Labs

1.77

Not Available

Not Available

OPERA

2.27

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.65e-03 (4)

1.21e-03

1.83e-05 to 4.14e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.08e-03 mol/L

Not Available

Not Available

NICEATM

4.14e-03 mol/L

Not Available

Available

TEST

3.46e-04 mol/L

TEST Report

Not Available

OPERA

1.83e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.49 (2)

1.49

1.40 to 1.57

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57 g/cm^3

Not Available

Not Available

TEST

1.40 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

277 (2)

277

274 to 281

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

281 °C

Not Available

Not Available

TEST

274 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

157 (4)

157

128 to 185

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

185 °C

Not Available

Not Available

NICEATM

149 °C

Not Available

Available

TEST

128 °C

TEST Report

Not Available

OPERA

166 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

401 (5)

407

297 to 541

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

441 °C

Not Available

Not Available

NICEATM

297 °C

Not Available

Available

ACD/Labs

541 °C

Not Available

Not Available

TEST

407 °C

TEST Report

Not Available

OPERA

322 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

64.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.71e-09 (4)

4.08e-09

8.96e-12 to 2.67e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.76e-10 mmHg

Not Available

Available

ACD/Labs

8.96e-12 mmHg

Not Available

Not Available

TEST

7.18e-09 mmHg

TEST Report

Not Available

OPERA

2.67e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.82e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.82e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.76

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

84.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

84.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

205 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

205 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

33.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1240 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.42e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.18 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.29 (1)

- - - -

days

Bioconcentration Factor

-

118000 (3)

-

28.8

-

19.1 to 353000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1240 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1240 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.42e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.42e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.18 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.18 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.29 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

118000 (3)

28.8

19.1 to 353000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

353000

Not Available

Available

TEST

28.8

TEST Report

Not Available

OPERA

19.1

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazine, 8-chloro-1-(4-morpholinylmethyl)-
8-Chloro-1-[(morpholin-4-yl)methyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
4H-[1,2,4]Triazolo[3,4-c][1,4]benzothiazine, 8-chloro-1-(4-morpholinylmethyl)-
110216-05-2 Active CAS-RN
8-Chloro-1-(4-morpholinylmethyl)-4H-(1,2,4)triazolo(3,4-c)(1,4)benzothiazine
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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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