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5,7-Dihydroxy-6-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione
7400-10-4 | DTXSID30224792

Searched by CAS-RN: Found 1 result for '7400-10-4'.

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Intrinsic Properties

Molecular Formula: C15H14O5

Average Mass: 274.272 g/mol

Monoisotopic Mass: 274.084124 g/mol

Structural Identifiers

IUPAC Name: 5,7-Dihydroxy-6-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione

SMILES: COC1=C(O)C=C2C(=O)C3=C(CCCC3)C(=O)C2=C1O

InChI String: InChI=1S/C15H14O5/c1-20-15-10(16)6-9-11(14(15)19)13(18)8-5-3-2-4-7(8)12(9)17/h6,16,19H,2-5H2,1H3

InChIKey: KZHZAOMCJXXGII-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/DTXSID30224792 (accessed July 22, 2018), 5,7-Dihydroxy-6-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione

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

-

2.77 (5)

-

2.90

-

2.16 to 3.27

-

Water Solubility

-

5.81e-03 (4)

-

2.57e-03

-

1.02e-04 to 1.80e-02

mol/L

Density

-

1.46 (2)

-

1.46

-

1.46 to 1.47

g/cm^3

Flash Point

-

224 (2)

-

224

-

224 to 225

°C

Melting Point

-

209 (4)

-

212

-

189 to 222

°C

Boiling Point

-

437 (5)

-

436

-

322 to 579

°C

Surface Tension

-

56.6 (2)

-

56.6

-

41.6 to 71.7

dyn/cm

Thermal Conductivity

-

150 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.31e-10 (4)

-

2.20e-10

-

5.22e-14 to 2.08e-09

mmHg

LogKoa: Octanol-Air

-

9.21 (1)

- - - - -

Henry's Law

-

4.42e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

68.8 (1)

- - - -

cm^3

Molar Volume

-

187 (1)

- - - -

cm^3

Polarizability

-

27.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.77 (5)

2.90

2.16 to 3.27

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.27

Not Available

Not Available

NICEATM

3.21

Not Available

Available

ACD/Labs Consensus

2.90

Not Available

Not Available

ACD/Labs

2.33

Not Available

Not Available

OPERA

2.16

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.81e-03 (4)

2.57e-03

1.02e-04 to 1.80e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.02e-04 mol/L

Not Available

Not Available

NICEATM

1.80e-02 mol/L

Not Available

Available

OPERA

4.95e-03 mol/L

OPERA Model Report

Available

TEST

1.95e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.46 (2)

1.46

1.46 to 1.47

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.47 g/cm^3

Not Available

Not Available

TEST

1.46 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

224 (2)

224

224 to 225

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

224 °C

Not Available

Not Available

TEST

225 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

209 (4)

212

189 to 222

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

189 °C

Not Available

Not Available

NICEATM

212 °C

Not Available

Available

OPERA

222 °C

OPERA Model Report

Available

TEST

212 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

437 (5)

436

322 to 579

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

450 °C

Not Available

Not Available

NICEATM

322 °C

Not Available

Available

ACD/Labs

579 °C

Not Available

Not Available

OPERA

399 °C

OPERA Model Report

Available

TEST

436 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.6 (2)

56.6

41.6 to 71.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

71.7 dyn/cm

Not Available

Not Available

TEST

41.6 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

150 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

150 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.31e-10 (4)

2.20e-10

5.22e-14 to 2.08e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.63e-11 mmHg

Not Available

Available

ACD/Labs

5.22e-14 mmHg

Not Available

Not Available

OPERA

3.83e-10 mmHg

OPERA Model Report

Available

TEST

2.08e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.21

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.42e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.42e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

68.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

68.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

187 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

187 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

27.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

27.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

470 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.73e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

6.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.96e-01 (1)

- - - -

days

Bioconcentration Factor

-

863000 (3)

-

44.2

-

4.88 to 2590000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

470 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

470 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.73e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.73e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

6.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.96e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.96e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

863000 (3)

44.2

4.88 to 2590000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2590000

Not Available

Available

OPERA

44.2

OPERA Model Report

Available

TEST

4.88

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5,7-Dihydroxy-6-methoxy-1,2,3,4-tetrahydroanthracene-9,10-dione
9,10-Anthracenedione, 1,2,3,4-tetrahydro-5,7-dihydroxy-6-methoxy-
7400-10-4 Active CAS-RN
Santalin
NSC59267
NSC 59267
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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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