ChemSpider 2D Image | MFCD05260674 | C21H18O12

MFCD05260674

  • Molecular FormulaC21H18O12
  • Average mass462.360 Da
  • Monoisotopic mass462.079834 Da
  • ChemSpider ID8632456

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-hydroxy-3,8-dimethoxy-7-(β-D-xylopyranosyloxy)- [ACD/Index Name]
2-Hydroxy-3,8-dimethoxy-7-(β-D-xylopyranosyloxy)-[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione
3,3'-Di-O-methyl-4-O-((β-D-xylopyranosyl)ellagic acid
3-O-Methylducheside A
62218-23-9 [RN]
7-Hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl β-D-xylopyranoside [ACD/IUPAC Name]
7-Hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl-β-D-xylopyranosid [German] [ACD/IUPAC Name]
MFCD05260674
β-D-Xylopyranoside de 7-hydroxy-3,8-diméthoxy-5,10-dioxo-5,10-dihydrochroméno[5,4,3-cde]chromén-2-yle [French] [ACD/IUPAC Name]
3,3'-Di-O-methyl ellagic acid 4'-O-β-D-xylopyranoside
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1612181 [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: 843.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.5±3.0 kJ/mol
Flash Point: 299.7±27.8 °C
Index of Refraction: 1.714
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.36
ACD/KOC (pH 5.5): 99.57
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 53.19
Polar Surface Area: 170 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 91.7±3.0 dyne/cm
Molar Volume: 267.5±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) =  -4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-022  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  1e+006
       log Kow used: -4.52 (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:
       Acrylates
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.52  (KowWin est)
  Log Kaw used:  -17.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1213
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0630  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7572
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4134
 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):  5.28E-017 Pa (3.96E-019 mm Hg)
  Log Koa (Koawin est  ): 13.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+010 
       Octanol/air (Koa) model:  2.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 396.2680 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.434 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.110001 E-17 cm3/molecule-sec
      Half-Life =     0.046 Days (at 7E11 mol/cm3)
      Half-Life =      1.095 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: -4.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+016  hours   (7.829E+014 days)
    Half-Life from Model Lake :  2.05E+017  hours   (8.541E+015 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       0.0533          0.407        1000       
   Water     47              360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 358 hr

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