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Piperazine, 1-(chlorodibenz(b,f)oxepin-10-yl)-4-((4-methoxyphenyl)methyl)-
56958-37-3 | DTXSID90205507

Searched by CAS-RN: Found 1 result for '56958-37-3'.

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Intrinsic Properties

Molecular Formula: C26H25ClN2O2

Average Mass: 432.95 g/mol

Monoisotopic Mass: 432.160456 g/mol

Structural Identifiers

IUPAC Name: 1-(11-Chlorodibenzo[b,f]oxepin-10-yl)-4-[(4-methoxyphenyl)methyl]piperazine

SMILES: COC1=CC=C(CN2CCN(CC2)C2=C(Cl)C3=CC=CC=C3OC3=CC=CC=C23)C=C1

InChI String: InChI=1S/C26H25ClN2O2/c1-30-20-12-10-19(11-13-20)18-28-14-16-29(17-15-28)26-22-7-3-5-9-24(22)31-23-8-4-2-6-21(23)25(26)27/h2-13H,14-18H2,1H3

InChIKey: POIYXMPEELDCSG-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/DTXSID90205507 (accessed June 21, 2018), Piperazine, 1-(chlorodibenz(b,f)oxepin-10-yl)-4-((4-methoxyphenyl)methyl)-

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

-

5.39 (5)

-

5.66

-

3.33 to 6.67

-

Water Solubility

-

1.49e-05 (4)

-

2.43e-06

-

2.92e-08 to 5.47e-05

mol/L

Density

-

1.21 (1)

- - - -

g/cm^3

Flash Point

-

272 (2)

-

272

-

246 to 298

°C

Melting Point

-

165 (4)

-

153

-

127 to 228

°C

Boiling Point

-

472 (5)

-

487

-

338 to 570

°C

Vapor Pressure

-

4.73e-10 (4)

-

1.23e-10

-

5.38e-13 to 1.65e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

3.40e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.39 (5)

5.66

3.33 to 6.67

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.94

Not Available

Not Available

NICEATM

3.33

Not Available

Available

ACD/Labs Consensus

5.66

Not Available

Not Available

ACD/Labs

6.67

Not Available

Not Available

OPERA

5.33

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.49e-05 (4)

2.43e-06

2.92e-08 to 5.47e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.92e-08 mol/L

Not Available

Not Available

NICEATM

5.47e-05 mol/L

Not Available

Available

OPERA

5.09e-07 mol/L

OPERA Model Report

Available

TEST

4.36e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

272 (2)

272

246 to 298

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

298 °C

Not Available

Not Available

TEST

246 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

165 (4)

153

127 to 228

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

228 °C

Not Available

Not Available

NICEATM

127 °C

Not Available

Available

OPERA

169 °C

OPERA Model Report

Available

TEST

137 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

472 (5)

487

338 to 570

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

532 °C

Not Available

Not Available

NICEATM

338 °C

Not Available

Available

ACD/Labs

570 °C

Not Available

Not Available

OPERA

431 °C

OPERA Model Report

Available

TEST

487 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.73e-10 (4)

1.23e-10

5.38e-13 to 1.65e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.58e-10 mmHg

Not Available

Available

ACD/Labs

5.38e-13 mmHg

Not Available

Not Available

OPERA

1.65e-09 mmHg

OPERA Model Report

Available

TEST

8.79e-11 mmHg

TEST Report

Not 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

3.40e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.40e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1660 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.82e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.24 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.54 (1)

- - - -

days

Bioconcentration Factor

-

335 (3)

-

377

-

31.5 to 596

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1660 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1660 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.82e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.82e-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

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

335 (3)

377

31.5 to 596

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

596

Not Available

Available

OPERA

377

OPERA Model Report

Available

TEST

31.5

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Piperazine, 1-(chlorodibenz(b,f)oxepin-10-yl)-4-((4-methoxyphenyl)methyl)-
1-(11-Chlorodibenzo[b,f]oxepin-10-yl)-4-[(4-methoxyphenyl)methyl]piperazine
Piperazine, 1-(11-chlorodibenz[b,f]oxepin-10-yl)-4-[(4-methoxyphenyl)methyl]-
56958-37-3 Active CAS-RN
1-(Chlorodibenz(b,f)oxepin-10-yl)-4-((4-methoxyphenyl)methyl)piperazine
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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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