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2,2'-Piperazine-1,4-diylbis(3-chloronaphthoquinone)
6312-47-6 | DTXSID10212455

Searched by CAS-RN: Found 1 result for '6312-47-6'.

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Intrinsic Properties

Molecular Formula: C24H16Cl2N2O4

Average Mass: 467.3 g/mol

Monoisotopic Mass: 466.048712 g/mol

Structural Identifiers

IUPAC Name: 2,2'-(Piperazine-1,4-diyl)bis(3-chloronaphthalene-1,4-dione)

SMILES: ClC1=C(N2CCN(CC2)C2=C(Cl)C(=O)C3=CC=CC=C3C2=O)C(=O)C2=CC=CC=C2C1=O

InChI String: InChI=1S/C24H16Cl2N2O4/c25-17-19(23(31)15-7-3-1-5-13(15)21(17)29)27-9-11-28(12-10-27)20-18(26)22(30)14-6-2-4-8-16(14)24(20)32/h1-8H,9-12H2

InChIKey: LLEAFADFRDXABW-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/DTXSID10212455 (accessed April 22, 2018), 2,2'-Piperazine-1,4-diylbis(3-chloronaphthoquinone)

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

-

3.66 (5)

-

3.90

-

2.67 to 4.72

-

Water Solubility

-

1.43e-05 (4)

-

9.34e-06

-

2.15e-06 to 3.62e-05

mol/L

Density

-

1.53 (2)

-

1.53

-

1.48 to 1.57

g/cm^3

Flash Point

-

297 (2)

-

297

-

287 to 308

°C

Melting Point

-

215 (4)

-

200

-

190 to 270

°C

Boiling Point

-

514 (5)

-

535

-

349 to 623

°C

Surface Tension

-

75.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

9.56e-11 (4)

-

7.64e-12

-

4.57e-14 to 3.67e-10

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

5.99e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.72 (1)

- - - - -

Molar Refractivity

-

118 (1)

- - - -

cm^3

Molar Volume

-

297 (1)

- - - -

cm^3

Polarizability

-

46.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.66 (5)

3.90

2.67 to 4.72

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.90

Not Available

Not Available

NICEATM

2.67

Not Available

Available

ACD/Labs Consensus

4.24

Not Available

Not Available

ACD/Labs

4.72

Not Available

Not Available

OPERA

2.78

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.43e-05 (4)

9.34e-06

2.15e-06 to 3.62e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.18e-05 mol/L

Not Available

Not Available

NICEATM

3.62e-05 mol/L

Not Available

Available

OPERA

2.15e-06 mol/L

OPERA Model Report

Available

TEST

6.90e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.53 (2)

1.53

1.48 to 1.57

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57 g/cm^3

Not Available

Not Available

TEST

1.48 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

297 (2)

297

287 to 308

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

308 °C

Not Available

Not Available

TEST

287 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

215 (4)

200

190 to 270

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

270 °C

Not Available

Not Available

NICEATM

190 °C

Not Available

Available

OPERA

190 °C

OPERA Model Report

Available

TEST

211 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

514 (5)

535

349 to 623

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

623 °C

Not Available

Not Available

NICEATM

349 °C

Not Available

Available

ACD/Labs

586 °C

Not Available

Not Available

OPERA

477 °C

OPERA Model Report

Available

TEST

535 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

75.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

75.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.56e-11 (4)

7.64e-12

4.57e-14 to 3.67e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.57e-14 mmHg

Not Available

Available

ACD/Labs

1.04e-13 mmHg

Not Available

Not Available

OPERA

3.67e-10 mmHg

OPERA Model Report

Available

TEST

1.52e-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

5.99e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.99e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.72

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

118 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

118 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

297 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

297 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

46.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4140 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.85e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

41.6 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.82 (1)

- - - -

days

Bioconcentration Factor

-

11.7 (3)

-

5.40

-

1.90e-01 to 29.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4140 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.85e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.85e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

41.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

41.6 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.82 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.7 (3)

5.40

1.90e-01 to 29.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.90e-01

Not Available

Available

OPERA

29.4

OPERA Model Report

Available

TEST

5.40

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,2'-Piperazine-1,4-diylbis(3-chloronaphthoquinone)
2,2'-(Piperazine-1,4-diyl)bis(3-chloronaphthalene-1,4-dione)
1,4-Naphthalenedione, 2,2'-(1,4-piperazinediyl)bis[3-chloro-
6312-47-6 Active CAS-RN
NSC 40341
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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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