ChemSpider 2D Image | 8-beta-D-Glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one | C22H22O9

8-β-D-Glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one

  • Molecular FormulaC22H22O9
  • Average mass430.405 Da
  • Monoisotopic mass430.126373 Da
  • ChemSpider ID4477777

  • 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-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[7-hydroxy-3-(4-méthoxyphényl)-4-oxo-4H-chromén-8-yl]-D-glucitol [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 8-β-D-glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-
7-hydroxy-3-(4-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
7-HYDROXY-3-(4-METHOXYPHENYL)-8-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]CHROMEN-4-ONE
8-β-D-Glucopyranosyl-7-hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
92117-94-7 [RN]
D-Glucitol, 1,5-anhydro-1-C-[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-, (1S)- [ACD/Index Name]
1211532-14-7 [RN]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 661.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.3±3.0 kJ/mol
    Flash Point: 232.2±25.0 °C
    Index of Refraction: 1.676
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.28
    ACD/KOC (pH 5.5): 95.67
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.15
    Polar Surface Area: 146 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 76.0±3.0 dyne/cm
    Molar Volume: 283.5±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-020  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  3124
       log Kow used: -0.23 (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:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.578E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -18.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.0706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9499  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9094  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7167
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3129
 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):  5.09E-015 Pa (3.82E-017 mm Hg)
  Log Koa (Koawin est  ): 18.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E+008 
       Octanol/air (Koa) model:  3.02E+005 
   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 = 248.7151 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 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
   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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+017  hours   (4.326E+015 days)
    Half-Life from Model Lake : 1.133E+018  hours   (4.719E+016 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       0.0102          0.299        1000       
   Water     40.8            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.075           3.24e+003    0          
     Persistence Time: 500 hr

    Click to predict properties on the Chemicalize site


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