ChemSpider 2D Image | 3'-hydroxy Puerarin | C21H20O10

3'-hydroxy Puerarin

  • Molecular FormulaC21H20O10
  • Average mass432.378 Da
  • Monoisotopic mass432.105652 Da
  • ChemSpider ID4677832

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-8-yl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-8-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[3-(3,4-dihydroxyphényl)-7-hydroxy-4-oxo-4H-chromén-8-yl]-D-glucitol [French] [ACD/IUPAC Name]
117060-54-5 [RN]
3-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
3-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-8-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]CHROMEN-4-ONE
3'-hydroxy Puerarin
D-Glucitol, 1,5-anhydro-1-C-[3-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-1-benzopyran-8-yl]-, (1S)- [ACD/Index Name]
[117060-54-5] [RN]
124755-24-4 [RN]
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 734.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 112.5±3.0 kJ/mol
    Flash Point: 261.1±26.4 °C
    Index of Refraction: 1.743
    Molar Refractivity: 103.7±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 2
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.53
    ACD/KOC (pH 5.5): 45.51
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.35
    Polar Surface Area: 177 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 99.1±3.0 dyne/cm
    Molar Volume: 256.3±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) =  -1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-022  (Modified Grain method)
    Subcooled liquid VP: 9.57E-019 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):  8.945e+004
       log Kow used: -1.27 (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 :   2.14E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.555E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.27  (KowWin est)
  Log Kaw used:  -25.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8791
   Biowin2 (Non-Linear Model)     :   0.0458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1164  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9088  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6355
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4713
 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):  1.28E-016 Pa (9.57E-019 mm Hg)
  Log Koa (Koawin est  ): 23.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+010 
       Octanol/air (Koa) model:  1.51E+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 = 249.5189 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.455002 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.212 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    :  13.23
      Log Koc:  1.122 

 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: -1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.689E+023  hours   (2.37E+022 days)
    Half-Life from Model Lake : 6.206E+024  hours   (2.586E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.15e-007       0.298        1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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