ChemSpider 2D Image | (-)-CATECHIN GALLATE | C22H18O10

(-)-CATECHIN GALLATE

  • Molecular FormulaC22H18O10
  • Average mass442.372 Da
  • Monoisotopic mass442.089996 Da
  • ChemSpider ID4925466

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(-)-CATECHIN GALLATE
(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4,5-trihydroxybenzoate)
(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
(2S,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(2S,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
130405-40-2 [RN]
3,4,5-Trihydroxybenzoate de (2S,3R)-2-(3,4-dihydroxyphényl)-5,7-dihydroxy-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester [ACD/Index Name]
ent-catechin 3-O-gallate
MFCD00214258 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0KT1FO6VO6 [DBID]
C0692_SIAL [DBID]
UNII:0KT1FO6VO6 [DBID]
UNII-0KT1FO6VO6 [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: 861.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 129.5±3.0 kJ/mol
    Flash Point: 305.0±27.8 °C
    Index of Refraction: 1.825
    Molar Refractivity: 106.9±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.40
    ACD/KOC (pH 5.5): 437.08
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 21.71
    ACD/KOC (pH 7.4): 275.88
    Polar Surface Area: 177 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 132.0±5.0 dyne/cm
    Molar Volume: 244.4±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-018  (Modified Grain method)
    Subcooled liquid VP: 1.43E-015 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):  36.86
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.974E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -34.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  36.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7084
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3891
   Biowin6 (MITI Non-Linear Model):   0.0990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0337
 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):  1.91E-013 Pa (1.43E-015 mm Hg)
  Log Koa (Koawin est  ): 36.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+007 
       Octanol/air (Koa) model:  2.43E+024 
   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 = 221.3807 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 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    :  5.228E+006
      Log Koc:  6.718 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.907E-004  L/mol-sec
  Kb Half-Life at pH 8:      44.760  years  
  Kb Half-Life at pH 7:     447.602  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.315 (BCF = 20.65)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+033  hours   (4.982E+031 days)
    Half-Life from Model Lake : 1.304E+034  hours   (5.434E+032 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       1.16e-020       1.16         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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