ChemSpider 2D Image | GLYCHIONIDE A | C21H18O11

GLYCHIONIDE A

  • Molecular FormulaC21H18O11
  • Average mass446.361 Da
  • Monoisotopic mass446.084900 Da
  • ChemSpider ID9772245

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

119152-50-0 [RN]
4H-1-Benzopyran-4-one, 7-(β-D-glucopyranuronosyloxy)-5,8-dihydroxy-2-phenyl- [ACD/Index Name]
5,8-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
5,8-Dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de 5,8-dihydroxy-4-oxo-2-phényl-4H-chromén-7-yle [French] [ACD/IUPAC Name]
GLYCHIONIDE A
(2S,3S,4S,5R,6S)-6-((5,8-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
(2S,3S,4S,5R,6S)-6-(5,8-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
IBS_STOCK1N-52965
Norwogonin 7-glucuronide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

58792ZUT0H [DBID]
UNII:58792ZUT0H [DBID]
UNII-58792ZUT0H [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 839.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 127.8±3.0 kJ/mol
    Flash Point: 298.2±27.8 °C
    Index of Refraction: 1.740
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: -1.03
    ACD/LogD (pH 5.5): -3.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 183 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 103.3±3.0 dyne/cm
    Molar Volume: 256.9±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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-023  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  2.028e+004
       log Kow used: -0.84 (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-acid
       Vinyl/Allyl Ethers-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.276E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -21.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4942
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3507  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1900  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6089
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3143
 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):  2.39E-017 Pa (1.79E-019 mm Hg)
  Log Koa (Koawin est  ): 20.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+011 
       Octanol/air (Koa) model:  4.69E+007 
   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 = 379.4388 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.296 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.325000 E-17 cm3/molecule-sec
      Half-Life =     0.181 Days (at 7E11 mol/cm3)
      Half-Life =      4.348 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    :  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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.686E+019  hours   (2.786E+018 days)
    Half-Life from Model Lake : 7.294E+020  hours   (3.039E+019 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       0.00791         0.585        1000       
   Water     35              208          1000       
   Soil      64.9            416          1000       
   Sediment  0.0606          1.87e+003    0          
     Persistence Time: 372 hr

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