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Acevaltrate
25161-41-5 | DTXSID30179834

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID30179834'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C24H32O10

Average Mass: 480.51 g/mol

Monoisotopic Mass: 480.199547 g/mol

Structural Identifiers

IUPAC Name: (1S,6S,7R,7aS)-4-[(Acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-(acetyloxy)-3-methylbutanoate

SMILES: CC(C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]3(CO3)[C@@H]12

InChI String: InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1

InChIKey: FWKBQAVMKVZEOT-STCFVSJZSA-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/DTXSID30179834 (accessed April 22, 2018), Acevaltrate

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

-

2.20 (5)

-

2.10

-

1.92 to 2.60

-

Water Solubility

-

1.35e-04 (4)

-

9.62e-05

-

5.27e-06 to 3.43e-04

mol/L

Density

-

1.30 (1)

- - - -

g/cm^3

Flash Point

-

235 (2)

-

235

-

229 to 242

°C

Melting Point

-

116 (4)

-

99.0

-

81.0 to 185

°C

Boiling Point

-

439 (5)

-

447

-

320 to 539

°C

Vapor Pressure

-

1.32e-09 (4)

-

6.17e-10

-

7.85e-13 to 4.03e-09

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

2.94e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.20 (5)

2.10

1.92 to 2.60

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.34

Not Available

Not Available

NICEATM

2.04

Not Available

Available

ACD/Labs Consensus

2.10

Not Available

Not Available

ACD/Labs

1.92

Not Available

Not Available

OPERA

2.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.35e-04 (4)

9.62e-05

5.27e-06 to 3.43e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.01e-05 mol/L

Not Available

Not Available

NICEATM

5.27e-06 mol/L

Not Available

Available

OPERA

1.72e-04 mol/L

OPERA Model Report

Available

TEST

3.43e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.30 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

235 (2)

235

229 to 242

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

229 °C

Not Available

Not Available

TEST

242 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

116 (4)

99.0

81.0 to 185

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

185 °C

Not Available

Not Available

NICEATM

101 °C

Not Available

Available

OPERA

81.0 °C

OPERA Model Report

Available

TEST

97.1 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

439 (5)

447

320 to 539

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

479 °C

Not Available

Not Available

NICEATM

320 °C

Not Available

Available

ACD/Labs

539 °C

Not Available

Not Available

OPERA

411 °C

OPERA Model Report

Available

TEST

447 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.32e-09 (4)

6.17e-10

7.85e-13 to 4.03e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.85e-13 mmHg

Not Available

Available

ACD/Labs

1.13e-11 mmHg

Not Available

Not Available

OPERA

1.22e-09 mmHg

OPERA Model Report

Available

TEST

4.03e-09 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

2.94e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.94e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

313 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.47e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.69 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.39 (1)

- - - -

days

Bioconcentration Factor

-

14800 (3)

-

15.5

-

5.09 to 44500

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

313 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

313 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.47e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.47e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.69 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.39 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

14800 (3)

15.5

5.09 to 44500

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

44500

Not Available

Available

OPERA

5.09

OPERA Model Report

Available

TEST

15.5

TEST Report

Not Available

Found 14 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acevaltrate
(1S,6S,7R,7aS)-4-[(Acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-(acetyloxy)-3-methylbutanoate
Butanoic acid, 3-(acetyloxy)-3-methyl-, (1S,6S,7R,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-6-yl ester
25161-41-5 Active CAS-RN
Acetovaltrate
Acetoxyvaltrate
(Acetyloxy)valepotriate
Acevaltratum
EINECS 246-685-1
4-Acetoxymethyl-1,6,7,7a-tetrahydrocyclopenta(c)pyran-7-spiro-2'-oxiran-1,8-diyl 6-(beta-acetoxyisovalerat) 1-isovalerat oder 1-(beta-acetoxyisovalerat) 6-isovalerat
1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H),2-oxirane)-4-methanol 4-acetate 1(or 6)-isovalerate 6(or 1)-(3-hydroxy-3-methylbutyrate acetate
Acevaltrat
Acevaltrato
UNII-S9MFK45GY9 FDA Registry Number
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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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