ChemSpider 2D Image | (3S)-8-Hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-1H-isochromen-6-yl beta-D-glucopyranoside | C24H28O10

(3S)-8-Hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-1H-isochromen-6-yl β-D-glucopyranoside

  • Molecular FormulaC24H28O10
  • Average mass476.473 Da
  • Monoisotopic mass476.168243 Da
  • ChemSpider ID115737

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-8-Hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-1H-isochromen-6-yl β-D-glucopyranoside [ACD/IUPAC Name]
(3S)-8-Hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-1H-isochromen-6-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
1H-2-Benzopyran-1-one, 6-(β-D-glucopyranosyloxy)-3,4-dihydro-8-hydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S)-
1H-2-Benzopyran-1-one, 6-(β-D-glucopyranosyloxy)-3,4-dihydro-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-, (3S)- [ACD/Index Name]
β-D-Glucopyranoside de (3S)-8-hydroxy-3-[2-(4-méthoxyphényl)éthyl]-1-oxo-3,4-dihydro-1H-isochromén-6-yle [French] [ACD/IUPAC Name]
(3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
(3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-1-one
(3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2-benzopyran-1-one
[126223-29-8] [RN]
126223-29-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 807.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 123.1±3.0 kJ/mol
    Flash Point: 277.7±27.8 °C
    Index of Refraction: 1.632
    Molar Refractivity: 118.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.46
    ACD/KOC (pH 5.5): 258.44
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.22
    ACD/KOC (pH 7.4): 254.70
    Polar Surface Area: 155 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 67.8±3.0 dyne/cm
    Molar Volume: 331.6±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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-022  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  1847
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73164 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -17.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9804
   Biowin2 (Non-Linear Model)     :   0.8673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9360  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8254
   Biowin6 (MITI Non-Linear Model):   0.1297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7738
 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):  7.39E-017 Pa (5.54E-019 mm Hg)
  Log Koa (Koawin est  ): 16.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E+010 
       Octanol/air (Koa) model:  1.41E+004 
   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 = 369.6321 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.835 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.187500 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.302 Hrs
   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    :  39.22
      Log Koc:  1.593 

 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: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.115E+015  hours   (2.548E+014 days)
    Half-Life from Model Lake : 6.671E+016  hours   (2.78E+015 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       0.079           0.614        1000       
   Water     46.6            360          1000       
   Soil      53.2            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 360 hr

    Click to predict properties on the Chemicalize site


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