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2H-1-Benzopyran-2-one, 4-methyl-7-((2,3,4,6-tetra-O-acetyl-beta-D-galactopyranosyl)oxy)-
6160-79-8 | DTXSID90210616

Searched by CAS-RN: Found 1 result for '6160-79-8'.

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Intrinsic Properties

Molecular Formula: C24H26O12

Average Mass: 506.46 g/mol

Monoisotopic Mass: 506.142426 g/mol

Structural Identifiers

IUPAC Name: 4-Methyl-2-oxo-2H-1-benzopyran-7-yl 2,3,4,6-tetra-O-acetyl-beta-D-galactopyranoside

SMILES: CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(C)=CC(=O)O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

InChI String: InChI=1S/C24H26O12/c1-11-8-20(29)35-18-9-16(6-7-17(11)18)34-24-23(33-15(5)28)22(32-14(4)27)21(31-13(3)26)19(36-24)10-30-12(2)25/h6-9,19,21-24H,10H2,1-5H3/t19-,21+,22+,23-,24-/m1/s1

InChIKey: GBHHLVBZMNCURY-HYPCABPSSA-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/DTXSID90210616 (accessed June 19, 2018), 2H-1-Benzopyran-2-one, 4-methyl-7-((2,3,4,6-tetra-O-acetyl-beta-D-galactopyranosyl)oxy)-

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

-

2.09 (5)

-

1.53

-

1.41 to 3.16

-

Water Solubility

-

1.05e-04 (4)

-

8.41e-05

-

4.44e-05 to 2.08e-04

mol/L

Density

-

1.38 (2)

-

1.38

-

1.38

g/cm^3

Flash Point

-

281 (2)

-

281

-

260 to 302

°C

Melting Point

-

149 (4)

-

129

-

100 to 239

°C

Boiling Point

-

493 (5)

-

533

-

316 to 608

°C

Surface Tension

-

55.3 (1)

- - - -

dyn/cm

Vapor Pressure

-

6.90e-10 (4)

-

2.00e-10

-

1.02e-14 to 2.36e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

3.68e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

118 (1)

- - - -

cm^3

Molar Volume

-

368 (1)

- - - -

cm^3

Polarizability

-

46.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.09 (5)

1.53

1.41 to 3.16

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.53

Not Available

Not Available

NICEATM

1.41

Not Available

Available

ACD/Labs Consensus

2.82

Not Available

Not Available

ACD/Labs

3.16

Not Available

Not Available

OPERA

1.51

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.05e-04 (4)

8.41e-05

4.44e-05 to 2.08e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.39e-05 mol/L

Not Available

Not Available

NICEATM

4.44e-05 mol/L

Not Available

Available

OPERA

2.08e-04 mol/L

OPERA Model Report

Available

TEST

1.04e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.38 (2)

1.38

1.38

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.38 g/cm^3

Not Available

Not Available

TEST

1.38 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

281 (2)

281

260 to 302

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

260 °C

Not Available

Not Available

TEST

302 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

149 (4)

129

100 to 239

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

239 °C

Not Available

Not Available

NICEATM

140 °C

Not Available

Available

OPERA

100 °C

OPERA Model Report

Available

TEST

118 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

493 (5)

533

316 to 608

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

578 °C

Not Available

Not Available

NICEATM

316 °C

Not Available

Available

ACD/Labs

608 °C

Not Available

Not Available

OPERA

430 °C

OPERA Model Report

Available

TEST

533 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.3 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.90e-10 (4)

2.00e-10

1.02e-14 to 2.36e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.26e-11 mmHg

Not Available

Available

ACD/Labs

1.02e-14 mmHg

Not Available

Not Available

OPERA

2.36e-09 mmHg

OPERA Model Report

Available

TEST

3.57e-10 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

3.68e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.68e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

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

368 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

368 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

46.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

39.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.46e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.68 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.22 (1)

- - - -

days

Bioconcentration Factor

-

3.43 (2)

-

3.43

-

1.97 to 4.90

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

39.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

39.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.46e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.46e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.68 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.68 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.22 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.22 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.43 (2)

3.43

1.97 to 4.90

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.97

Not Available

Available

OPERA

4.90

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2H-1-Benzopyran-2-one, 4-methyl-7-((2,3,4,6-tetra-O-acetyl-beta-D-galactopyranosyl)oxy)-
4-Methyl-2-oxo-2H-1-benzopyran-7-yl 2,3,4,6-tetra-O-acetyl-beta-D-galactopyranoside
2H-1-Benzopyran-2-one, 4-methyl-7-[(2,3,4,6-tetra-O-acetyl-beta-D-galactopyranosyl)oxy]-
6160-79-8 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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