ChemSpider 2D Image | (2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate | C24H20O10

(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate

  • Molecular FormulaC24H20O10
  • Average mass468.410 Da
  • Monoisotopic mass468.105652 Da
  • ChemSpider ID10252194

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E)-3-(3,4-Dihydroxyphényl)acrylate de (2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphényl)-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2E)- [ACD/Index Name]
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
122412-14-0 [RN]
Epigallocatechin 3-caffeate
Epigallocatechin 3-O-caffeate

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

Density: 1.7±0.1 g/cm3
Boiling Point: 829.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.6±3.0 kJ/mol
Flash Point: 288.7±27.8 °C
Index of Refraction: 1.806
Molar Refractivity: 116.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.63
ACD/KOC (pH 5.5): 162.74
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.08
ACD/KOC (pH 7.4): 152.34
Polar Surface Area: 177 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 121.5±5.0 dyne/cm
Molar Volume: 270.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-019  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  8.918
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-037  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.777E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -35.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  38.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6960
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3240
   Biowin6 (MITI Non-Linear Model):   0.0520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8867
 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):  2.81E-014 Pa (2.11E-016 mm Hg)
  Log Koa (Koawin est  ): 38.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+008 
       Octanol/air (Koa) model:  6.9E+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 = 241.1207 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 243.7807 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.532 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.527 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.742E+007
      Log Koc:  7.241 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.630E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.501  years  
  Kb Half-Life at pH 7:     835.011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.722 (BCF = 52.73)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+034  hours   (4.293E+032 days)
    Half-Life from Model Lake : 1.124E+035  hours   (4.683E+033 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       9.61e-021       1.02         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


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