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Roseoskyrin
18693-27-1 | DTXSID90171950

Searched by CAS-RN: Found 1 result for '18693-27-1'.

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Intrinsic Properties

Molecular Formula: C30H18O9

Average Mass: 522.465 g/mol

Monoisotopic Mass: 522.095082 g/mol

Structural Identifiers

IUPAC Name: 4,4',5,5',8-Pentahydroxy-7,7'-dimethyl[1,1'-bianthracene]-9,9',10,10'-tetrone

SMILES: CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=CC(C3=C4C(=O)C5=C(O)C(C)=CC(O)=C5C(=O)C4=C(O)C=C3)=C1C2=O

InChI String: InChI=1S/C30H18O9/c1-10-7-14-19(17(33)8-10)28(37)22-15(31)5-3-12(20(22)27(14)36)13-4-6-16(32)23-21(13)29(38)25-24(30(23)39)18(34)9-11(2)26(25)35/h3-9,31-35H,1-2H3

InChIKey: PULGOKPDLMTOBV-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/DTXSID90171950 (accessed May 21, 2018), Roseoskyrin

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

-

6.68 (5)

-

7.97

-

2.78 to 10.0

-

Water Solubility

-

4.48e-03 (4)

-

2.65e-07

-

5.54e-12 to 1.79e-02

mol/L

Density

-

1.69 (1)

- - - -

g/cm^3

Flash Point

-

441 (2)

-

441

-

380 to 501

°C

Melting Point

-

301 (4)

-

302

-

251 to 350

°C

Boiling Point

-

588 (5)

-

477

-

353 to 882

°C

Vapor Pressure

-

6.02e-10 (4)

-

1.92e-13

-

0.0 to 2.41e-09

mmHg

LogKoa: Octanol-Air

-

9.53 (1)

- - - - -

Henry's Law

-

1.25e-11 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

6.68 (5)

7.97

2.78 to 10.0

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.04

Not Available

Not Available

NICEATM

3.62

Not Available

Available

ACD/Labs Consensus

7.97

Not Available

Not Available

ACD/Labs

10.0

Not Available

Not Available

OPERA

2.78

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.48e-03 (4)

2.65e-07

5.54e-12 to 1.79e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.54e-12 mol/L

Not Available

Not Available

NICEATM

3.49e-07 mol/L

Not Available

Available

OPERA

1.79e-02 mol/L

OPERA Model Report

Available

TEST

1.80e-07 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.69 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

441 (2)

441

380 to 501

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

501 °C

Not Available

Not Available

TEST

380 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

301 (4)

302

251 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

260 °C

Not Available

Available

OPERA

251 °C

OPERA Model Report

Available

TEST

344 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

588 (5)

477

353 to 882

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

836 °C

Not Available

Not Available

NICEATM

353 °C

Not Available

Available

ACD/Labs

882 °C

Not Available

Not Available

OPERA

393 °C

OPERA Model Report

Available

TEST

477 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.02e-10 (4)

1.92e-13

0.0 to 2.41e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.85e-13 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

2.41e-09 mmHg

OPERA Model Report

Available

TEST

3.33e-19 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.53

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.25e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.25e-11 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

71200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.07e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

243 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.17e-01 (1)

- - - -

days

Bioconcentration Factor

-

16.9 (3)

-

3.95

-

1.45e-01 to 46.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

71200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

71200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.07e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.07e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

243 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

243 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.17e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.17e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

16.9 (3)

3.95

1.45e-01 to 46.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.45e-01

Not Available

Available

OPERA

46.7

OPERA Model Report

Available

TEST

3.95

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Roseoskyrin
4,4',5,5',8-Pentahydroxy-7,7'-dimethyl[1,1'-bianthracene]-9,9',10,10'-tetrone
[1,1'-Bianthracene]-9,9',10,10'-tetrone, 4,4',5,5',8-pentahydroxy-7,7'-dimethyl-
18693-27-1 Active 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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Executive Summary

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