ChemSpider 2D Image | 4''-METHYLEPIGALLOCATECHIN GALLATE | C23H20O11

4''-METHYLEPIGALLOCATECHIN GALLATE

  • Molecular FormulaC23H20O11
  • Average mass472.398 Da
  • Monoisotopic mass472.100555 Da
  • ChemSpider ID355453

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,5-dihydroxy-4-methoxybenzoate [ACD/IUPAC Name]
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl-3,5-dihydroxy-4-methoxybenzoat [German] [ACD/IUPAC Name]
224434-07-5 [RN]
3,5-Dihydroxy-4-méthoxybenzoate de (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphényl)-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
4''-METHYLEPIGALLOCATECHIN GALLATE
Benzoic acid, 3,5-dihydroxy-4-methoxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester [ACD/Index Name]
Epigallocatechin-3-O-(4-O-methyl)gallate
(-)-Epigallocatechin 3-(4-methyl-gallate)
(-)-EPIGALLOCATECHIN 3-(4''-O-METHYL)GALLATE
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,5-dihydroxy-4-methoxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CUX41G3911 [DBID]
NCI60_039612 [DBID]
NSC714028 [DBID]
UNII:CUX41G3911 [DBID]
UNII-CUX41G3911 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 879.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.1±3.0 kJ/mol
Flash Point: 306.8±27.8 °C
Index of Refraction: 1.796
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.99
ACD/KOC (pH 5.5): 180.75
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 8.92
ACD/KOC (pH 7.4): 161.28
Polar Surface Area: 186 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 123.7±5.0 dyne/cm
Molar Volume: 266.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-019  (Modified Grain method)
    Subcooled liquid VP: 2.64E-016 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):  33.58
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010549 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-038  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.073E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -35.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  38.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8260
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7587  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4872
   Biowin6 (MITI Non-Linear Model):   0.1355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2276
 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):  3.52E-014 Pa (2.64E-016 mm Hg)
  Log Koa (Koawin est  ): 38.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+007 
       Octanol/air (Koa) model:  2.7E+025 
   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 = 222.2103 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.799E+006
      Log Koc:  6.580 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.234E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.790  years  
  Kb Half-Life at pH 7:      67.903  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.180 (BCF = 15.14)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-038 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+034  hours   (8.664E+032 days)
    Half-Life from Model Lake : 2.268E+035  hours   (9.451E+033 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       4.19e-021       1.16         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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