ChemSpider 2D Image | (+)-Gallocatechin gallate | C22H18O10

(+)-Gallocatechin gallate

  • Molecular FormulaC22H18O10
  • Average mass442.372 Da
  • Monoisotopic mass442.089996 Da
  • ChemSpider ID16498772

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-Gallocatechin gallate
(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
128232-62-2 [RN]
3,4,5-Trihydroxybenzoate de (2R,3S)-2-(3,4-dihydroxyphényl)-3,7-dihydroxy-3,4-dihydro-2H-chromén-5-yle [French] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoic acid (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,7-dihydroxy-2H-1-benzopyran-5-yl ester
Benzoic acid, 3,4,5-trihydroxy-, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,7-dihydroxy-2H-1-benzopyran-5-yl ester [ACD/Index Name]
CATECHIN 5-O-GALLATE
Gallocatechin gallate [Wiki]
MFCD22586455
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 920.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.3±3.0 kJ/mol
Flash Point: 325.2±27.8 °C
Index of Refraction: 1.769
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.44
ACD/KOC (pH 5.5): 234.57
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 7.32
ACD/KOC (pH 7.4): 118.86
Polar Surface Area: 177 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 97.9±3.0 dyne/cm
Molar Volume: 262.5±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-019  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  740.4
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -34.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  35.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7513
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8146  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4860
   Biowin6 (MITI Non-Linear Model):   0.1555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0858
 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):  2.53E-014 Pa (1.9E-016 mm Hg)
  Log Koa (Koawin est  ): 35.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+008 
       Octanol/air (Koa) model:  1.6E+023 
   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 = 226.9572 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 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    :  1.581E+005
      Log Koc:  5.199 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.834E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.921  days   
  Kb Half-Life at pH 7:     209.210  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.600 (BCF = 3.981)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.693E+032  hours   (2.789E+031 days)
    Half-Life from Model Lake : 7.301E+033  hours   (3.042E+032 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.11e-019       1.13         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement