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Dibenzo(b,f)thiepin-10(11H)-one, 2-chloro-6-(2-(dimethylamino)ethoxy)-, hydrochloride, hydrate (2:2:1)
125981-90-0 | DTXSID20155026

Searched by CAS-RN: Found 1 result for '125981-90-0'.

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Intrinsic Properties

Molecular Formula: C18H19Cl2NO2S

Average Mass: 384.32 g/mol

Monoisotopic Mass: 383.051355 g/mol

Structural Identifiers

IUPAC Name: 2-Chloro-6-[2-(dimethylamino)ethoxy]dibenzo[b,f]thiepin-10(11H)-one--hydrogen chloride (1/1)

SMILES: Cl.CN(C)CCOC1=CC=CC2=C1SC1=C(CC2=O)C=C(Cl)C=C1

InChI String: InChI=1S/C18H18ClNO2S.ClH/c1-20(2)8-9-22-16-5-3-4-14-15(21)11-12-10-13(19)6-7-17(12)23-18(14)16;/h3-7,10H,8-9,11H2,1-2H3;1H

InChIKey: KQWKDDJEORXKSX-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/DTXSID20155026 (accessed May 21, 2018), Dibenzo(b,f)thiepin-10(11H)-one, 2-chloro-6-(2-(dimethylamino)ethoxy)-, hydrochloride, hydrate (2:2:1)

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

-

3.82 (4)

-

3.73

-

3.14 to 4.67

-

Water Solubility

-

2.89e-05 (3)

-

2.73e-05

-

1.05e-05 to 4.89e-05

mol/L

Density

-

1.27 (2)

-

1.27

-

1.27 to 1.28

g/cm^3

Flash Point

-

255 (2)

-

255

-

251 to 259

°C

Melting Point

-

147 (3)

-

143

-

108 to 189

°C

Boiling Point

-

412 (4)

-

416

-

311 to 505

°C

Surface Tension

-

49.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.25e-08 (3)

-

1.74e-08

-

2.52e-10 to 2.00e-08

mmHg

LogKoa: Octanol-Air

-

11.6 (1)

- - - - -

Henry's Law

-

7.55e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.62 (1)

- - - - -

Molar Refractivity

-

95.9 (1)

- - - -

cm^3

Molar Volume

-

273 (1)

- - - -

cm^3

Polarizability

-

38.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.82 (4)

3.73

3.14 to 4.67

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.14

Not Available

Available

ACD/Labs Consensus

4.20

Not Available

Not Available

ACD/Labs

4.67

Not Available

Not Available

OPERA

3.25

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.89e-05 (3)

2.73e-05

1.05e-05 to 4.89e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.89e-05 mol/L

Not Available

Available

OPERA

2.73e-05 mol/L

OPERA Model Report

Available

TEST

1.05e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.27 (2)

1.27

1.27 to 1.28

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

255 (2)

255

251 to 259

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

259 °C

Not Available

Not Available

TEST

251 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

147 (3)

143

108 to 189

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

143 °C

Not Available

Available

OPERA

189 °C

OPERA Model Report

Available

TEST

108 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

412 (4)

416

311 to 505

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

311 °C

Not Available

Available

ACD/Labs

505 °C

Not Available

Not Available

OPERA

421 °C

OPERA Model Report

Available

TEST

410 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

49.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

49.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.25e-08 (3)

1.74e-08

2.52e-10 to 2.00e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.74e-08 mmHg

Not Available

Available

ACD/Labs

2.52e-10 mmHg

Not Available

Not Available

OPERA

2.00e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

7.55e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.55e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.62 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.62

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

95.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

95.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

273 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

273 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2810 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.79e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.06 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.45 (1)

- - - -

days

Bioconcentration Factor

-

158000 (2)

-

158000

-

120 to 316000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2810 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2810 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.79e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.79e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.06 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.45 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

158000 (2)

158000

120 to 316000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

316000

Not Available

Available

OPERA

120

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dibenzo(b,f)thiepin-10(11H)-one, 2-chloro-6-(2-(dimethylamino)ethoxy)-, hydrochloride, hydrate (2:2:1)
2-Chloro-6-[2-(dimethylamino)ethoxy]dibenzo[b,f]thiepin-10(11H)-one--hydrogen chloride (1/1)
Dibenzo[b,f]thiepin-10(11H)-one, 2-chloro-6-[2-(dimethylamino)ethoxy]-, hydrochloride (1:1)
125981-90-0 Active CAS-RN
2-Chloro-6-(2-dimethylaminoethoxy)dibenzo(b,f)thiepin-10(11H)-one hydrochloride hemihydrate
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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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