ChemSpider 2D Image | Eupatolin | C23H24O12

Eupatolin

  • Molecular FormulaC23H24O12
  • Average mass492.430 Da
  • Monoisotopic mass492.126770 Da
  • ChemSpider ID4476178
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxy-β-D-gulopyranoside [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-3-yl-6-desoxy-β-D-gulopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-[(6-deoxy-β-D-gulopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy- [ACD/Index Name]
6-Désoxy-β-D-gulopyranoside de 2-(3,4-dihydroxyphényl)-5-hydroxy-6,7-diméthoxy-4-oxo-4H-chromén-3-yle [French] [ACD/IUPAC Name]
Eupatolin [Wiki]
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxy-&β;-<i>D</i>-gulopyranoside
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-3-yl 6-deoxy-&β;-<i>D</i>-gulopyranoside|eupatolitin 3-<i>O</i>-rhamnoside
eupatolitin 3-O-rhamnoside

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

Density: 1.7±0.1 g/cm3
Boiling Point: 813.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 280.9±27.8 °C
Index of Refraction: 1.709
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 76.57
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.76
Polar Surface Area: 185 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 95.9±5.0 dyne/cm
Molar Volume: 296.4±5.0 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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-022  (Modified Grain method)
    Subcooled liquid VP: 7.41E-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):  1677
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3146e+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 :   5.83E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -26.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0446
   Biowin2 (Non-Linear Model)     :   0.8218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8343  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7259
   Biowin6 (MITI Non-Linear Model):   0.0610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6810
 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):  9.88E-017 Pa (7.41E-019 mm Hg)
  Log Koa (Koawin est  ): 26.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+010 
       Octanol/air (Koa) model:  2.06E+014 
   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 = 306.8236 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.099 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   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    :  21.83
      Log Koc:  1.339 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.229E+025  hours   (9.286E+023 days)
    Half-Life from Model Lake : 2.431E+026  hours   (1.013E+025 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       2.39e-009       0.322        1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr




                    

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