ChemSpider 2D Image | Puerarin | C21H20O10

Puerarin

  • Molecular FormulaC21H20O10
  • Average mass432.378 Da
  • Monoisotopic mass432.105652 Da
  • ChemSpider ID16736534

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3681-99-0 [RN]
4-19-00-03200 [Beilstein]
4H-1-Benzopyran-4-one, 8-(β-D-glucopyranosyloxy)-7-hydroxy-3-(4-hydroxyphenyl)- [ACD/Index Name]
7-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl b-D-glucopyranoside
7-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl β-D-glucopyranoside [ACD/IUPAC Name]
7-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
7-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl-β-D-glucopyranoside
7-Hydroxy-3-(4-hydroxyphenyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4H-chromen-4-on
7-Hydroxy-3-(4-hydroxyphenyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-4H-chromen-4-one
7-Hydroxy-3-(4-hydroxyphényl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-4H-chromén-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0064198 [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: 791.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 120.7±3.0 kJ/mol
    Flash Point: 281.5±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: -0.67
    ACD/LogD (pH 5.5): -0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.18
    ACD/LogD (pH 7.4): -1.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.04
    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) =  -0.20

 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):  1.08e+004
       log Kow used: -0.20 (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 :   8.35E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.533E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -26.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.267
      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  ): 26.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+009 
       Octanol/air (Koa) model:  4.54E+013 
   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    :  45.94
      Log Koc:  1.662 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.458E+025  hours   (6.075E+023 days)
    Half-Life from Model Lake : 1.591E+026  hours   (6.627E+024 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       2.53e-010       0.657        1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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