ChemSpider 2D Image | Avicularin | C20H18O11

Avicularin

  • Molecular FormulaC20H18O11
  • Average mass434.350 Da
  • Monoisotopic mass434.084900 Da
  • ChemSpider ID20130086

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl α-L-arabinofuranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-α-L-arabinofuranosid [German] [ACD/IUPAC Name]
3,3',4',5,7-Pentahydroxyflavone 3-O-α-L-arabinofuranoside
4H-1-Benzopyran-4-one, 3-(α-L-arabinofuranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- [ACD/Index Name]
5041-68-9 [RN]
572-30-5 [RN]
Avicularin [Wiki]
Avicularine
Avicularoside
Fenicularin
More...
  • Miscellaneous

    • Chemical Class:

      A quercetin <element>O</element>-glycoside in which an <stereo>alpha</stereo>-<stereo>L</stereo>-arabinofuranosyl residue is attached at position 3 of quercetin via a glycosidic linkage. It is isolate d particularly from <ital>Juglans regia</ital> and <ital>Foeniculum vulgare</ital>. ChEBI CHEBI:65460
      A quercetin O-glycoside in which an alpha-L-arabinofuranosyl residue is attached at position 3 of quercetin via a glycosidic linkage. It is isolate; d particularly from Juglans regia and Foeniculum vu lgare. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65460
      A quercetin O-glycoside in which an alpha-L-arabinofuranosyl residue is attached at position 3 of quercetin via a glycosidic linkage. It is isolated particularly from Juglans regia and Foeniculum vulg are. ChEBI CHEBI:65460

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 855.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.3±3.0 kJ/mol
Flash Point: 305.8±27.8 °C
Index of Refraction: 1.802
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.61
ACD/KOC (pH 5.5): 45.12
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.34
Polar Surface Area: 186 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 129.9±5.0 dyne/cm
Molar Volume: 233.2±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-021  (Modified Grain method)
    Subcooled liquid VP: 3.16E-018 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.767e+004
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.310E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -28.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9242
   Biowin2 (Non-Linear Model)     :   0.2253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8036  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6164
   Biowin6 (MITI Non-Linear Model):   0.0696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5355
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.21E-016 Pa (3.16E-018 mm Hg)
  Log Koa (Koawin est  ): 27.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E+009 
       Octanol/air (Koa) model:  1.59E+015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.2476 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.998 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.315E+026  hours   (3.881E+025 days)
    Half-Life from Model Lake : 1.016E+028  hours   (4.234E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.04e-011       0.331        1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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