ChemSpider 2D Image | 3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside | C23H24O11

3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl β-D-glucopyranoside

  • Molecular FormulaC23H24O11
  • Average mass476.430 Da
  • Monoisotopic mass476.131866 Da
  • ChemSpider ID8520357

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl β-D-glucopyranoside [ACD/IUPAC Name]
3-(3-Hydroxy-4-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy- [ACD/Index Name]
β-D-Glucopyranoside de 3-(3-hydroxy-4-méthoxyphényl)-6-méthoxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
210413-47-1 [RN]
3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
odoratin-7-o-β-d-glucopyranoside

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 768.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 117.4±3.0 kJ/mol
    Flash Point: 266.3±26.4 °C
    Index of Refraction: 1.658
    Molar Refractivity: 115.2±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: -0.20
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.74
    ACD/LogD (pH 7.4): -0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.57
    Polar Surface Area: 164 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 73.5±3.0 dyne/cm
    Molar Volume: 312.8±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-021  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  1169
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4939e+005 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 :   2.81E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -24.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4586
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0634
   Biowin6 (MITI Non-Linear Model):   0.4363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0242
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.51E-016 Pa (5.63E-018 mm Hg)
  Log Koa (Koawin est  ): 24.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+009 
       Octanol/air (Koa) model:  1.82E+012 
   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 = 294.2500 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.172 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    :  277.8
      Log Koc:  2.444 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.548E+023  hours   (1.895E+022 days)
    Half-Life from Model Lake : 4.961E+024  hours   (2.067E+023 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       1.42e-008       0.654        1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

    Click to predict properties on the Chemicalize site


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