ChemSpider 2D Image | Quercetin-3-Arabinoside | C20H18O11

Quercetin-3-Arabinoside

  • Molecular FormulaC20H18O11
  • Average mass434.350 Da
  • Monoisotopic mass434.084900 Da
  • ChemSpider ID16736526
  • defined stereocentres - 3 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 L-arabinopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl-L-arabinopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(L-arabinopyranosyloxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- [ACD/Index Name]
572-30-5 [RN]
L-Arabinopyranoside de 2-(3,4-dihydroxyphényl)-5,7-dihydroxy-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
Quercetin-3-Arabinoside
Avicularoside
MFCD10566630

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 828.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 126.1±3.0 kJ/mol
    Flash Point: 296.3±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: 3
    #Rule of 5 Violations: 2
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.80
    ACD/KOC (pH 5.5): 48.86
    ACD/LogD (pH 7.4): -0.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.46
    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) =  0.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  697.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  304.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.91E-021  (Modified Grain method)
        Subcooled liquid VP: 3.92E-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):  6882
           log Kow used: 0.02 (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]:  2.417E-025 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.02  (KowWin est)
      Log Kaw used:  -28.271  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  28.291
          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)    :   0.5867
       Biowin6 (MITI Non-Linear Model):   0.0581
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3895
     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):  5.23E-016 Pa (3.92E-018 mm Hg)
      Log Koa (Koawin est  ): 28.291
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.74E+009 
           Octanol/air (Koa) model:  4.8E+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 = 297.5891 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.878 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: 0.02 (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       1.62e-011       0.326        1000       
       Water     38.4            360          1000       
       Soil      61.5            720          1000       
       Sediment  0.071           3.24e+003    0          
         Persistence Time: 583 hr
    
    
    
    
                        

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