ChemSpider 2D Image | Sophoricoside | C21H20O10

Sophoricoside

  • Molecular FormulaC21H20O10
  • Average mass432.378 Da
  • Monoisotopic mass432.105652 Da
  • ChemSpider ID4479150
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

152-95-4 [RN]
3-[4-(b-D-Glucopyranosyloxy)phenyl]-5,7-dihydroxy-411-1-benzopyran-4-one
4-(5,7-Dihydroxy-4-oxo-4H-chromen-3-yl)phenyl β-D-glucopyranoside [ACD/IUPAC Name]
4-(5,7-Dihydroxy-4-oxo-4H-chromen-3-yl)phenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4',5,7-Trihydroxyisoflavone-4'-D-glucoside
4H-1-Benzopyran-4-one, 3-[4-(β-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy- [ACD/Index Name]
5',7'-DIHYDROXY-4'-GLUCOSYLOXYISOFLAVONE
Genistein-4'-glucoside
J0407L5MGM
Sophoricoside [Wiki]
More...

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

ZINC04136964 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 763.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 116.6±3.0 kJ/mol
    Flash Point: 271.5±26.4 °C
    Index of Refraction: 1.717
    Molar Refractivity: 103.7±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.49
    ACD/KOC (pH 5.5): 44.29
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.68
    Polar Surface Area: 166 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 91.4±3.0 dyne/cm
    Molar Volume: 263.2±3.0 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) =  0.83
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  680.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  296.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.43E-020  (Modified Grain method)
        Subcooled liquid VP: 1.53E-017 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):  1417
           log Kow used: 0.83 (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 :   1.05E-025  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.742E-024 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.83  (KowWin est)
      Log Kaw used:  -23.367  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  24.197
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3315
       Biowin2 (Non-Linear Model)     :   0.9775
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8489  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9434  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8756
       Biowin6 (MITI Non-Linear Model):   0.2573
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8126
     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):  2.04E-015 Pa (1.53E-017 mm Hg)
      Log Koa (Koawin est  ): 24.197
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.47E+009 
           Octanol/air (Koa) model:  3.86E+011 
       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 = 292.7308 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.308 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
          Half-Life =     0.109 Days (at 7E11 mol/cm3)
          Half-Life =      2.619 Hrs
       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    :  45.01
          Log Koc:  1.653 
    
     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: 0.83 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.05E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.159E+022  hours   (4.831E+020 days)
        Half-Life from Model Lake : 1.265E+023  hours   (5.27E+021 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       3.08e-007       0.657        1000       
       Water     35.8            360          1000       
       Soil      64.1            720          1000       
       Sediment  0.0697          3.24e+003    0          
         Persistence Time: 601 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement