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Copper(II) (2,9,16,23-tetrachlorophthalocyaninato)
16040-69-0 | DTXSID2051760

Searched by CAS-RN: Found 1 result for '16040-69-0'.

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Intrinsic Properties

Molecular Formula: C32H14Cl4CuN8

Average Mass: 715.87 g/mol

Monoisotopic Mass: 712.939151 g/mol

Structural Identifiers

IUPAC Name: Copper(2+) 2,9,17,23-tetrachloro-5H,19H-phthalocyanine-29,31-diide

SMILES: [Cu++].ClC1=CC=C2C3=N\C(=N/C4[N-]\C(=N/C5=N/C(=N\C6[N-]/C(=N\3)C3=C6C=C(Cl)C=C3)/C3=CC(Cl)=CC=C53)C3=C4C=CC(Cl)=C3)\C2=C1

InChI String: InChI=1S/C32H14Cl4N8.Cu/c33-13-1-5-17-21(9-13)29-38-25(17)37-26-18-6-2-15(35)11-23(18)31(39-26)44-32-24-12-16(36)4-8-20(24)28(43-32)42-30-22-10-14(34)3-7-19(22)27(40-29)41-30;/h1-12,27,31H;/q-2;+2

InChIKey: CKTKZIUJJQHHQM-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/DTXSID2051760 (accessed June 21, 2018), Copper(II) (2,9,16,23-tetrachlorophthalocyaninato)

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.66 (4)

-

4.75

-

3.62 to 5.50

-

Water Solubility

-

5.38e-06 (2)

-

5.38e-06

-

5.37e-06 to 5.40e-06

mol/L

Density

-

1.79 (1)

- - - -

g/cm^3

Melting Point

-

250 (3)

-

239

-

157 to 355

°C

Boiling Point

-

319 (2)

-

319

-

311 to 327

°C

Surface Tension

-

74.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.09e-11 (2)

-

3.09e-11

-

9.94e-19 to 6.18e-11

mmHg

LogKoa: Octanol-Air

-

9.72 (1)

- - - - -

Henry's Law

-

8.46e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.90 (1)

- - - - -

Molar Refractivity

-

170 (1)

- - - -

cm^3

Molar Volume

-

365 (1)

- - - -

cm^3

Polarizability

-

67.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.66 (4)

4.75

3.62 to 5.50

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.62

Not Available

Available

ACD/Labs Consensus

5.50

Not Available

Not Available

ACD/Labs

5.50

Not Available

Not Available

OPERA

4.01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.38e-06 (2)

5.38e-06

5.37e-06 to 5.40e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.37e-06 mol/L

Not Available

Available

OPERA

5.40e-06 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.79 g/cm^3

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

250 (3)

239

157 to 355

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

239 °C

Not Available

Available

TEST

355 °C

TEST Report

Not Available

OPERA

157 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

319 (2)

319

311 to 327

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

311 °C

Not Available

Available

OPERA

327 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

74.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.09e-11 (2)

3.09e-11

9.94e-19 to 6.18e-11

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.94e-19 mmHg

Not Available

Available

OPERA

6.18e-11 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.72

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.46e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.46e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.90 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.90

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

170 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

170 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

365 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

365 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

67.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

67.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

66200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.47e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

98.7 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.45 (1)

- - - -

days

Bioconcentration Factor

-

48800000 (2)

-

48800000

-

33.9 to 97700000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

66200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

66200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.47e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.47e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

98.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

98.7 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

48800000 (2)

48800000

33.9 to 97700000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

97700000

Not Available

Available

OPERA

33.9

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Copper(II) (2,9,16,23-tetrachlorophthalocyaninato)
Copper(2+) 2,9,17,23-tetrachloro-5H,19H-phthalocyanine-29,31-diide
5H,19H-Phthalocyanine, 2,9,17,23-tetrachloro-29,31-dihydro-, copper(2+) salt (1:1)
16040-69-0 Active CAS-RN
EINECS 240-183-6
27601-14-5 Deleted CAS-RN
72859-90-6 Deleted 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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