ChemSpider 2D Image | Ourateacatechin | C16H16O7

Ourateacatechin

  • Molecular FormulaC16H16O7
  • Average mass320.294 Da
  • Monoisotopic mass320.089600 Da
  • ChemSpider ID154086

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2-(3,5-Dihydroxy-4-methoxyphenyl)-3,5,7-chromanetriol [ACD/IUPAC Name]
(2R,3R)-2-(3,5-Dihydroxy-4-méthoxyphényl)-3,5,7-chromanetriol [French] [ACD/IUPAC Name]
(2R,3R)-2-(3,5-Dihydroxy-4-methoxyphenyl)-3,5,7-chromantriol [German] [ACD/IUPAC Name]
17291-05-3 [RN]
2H-1-Benzopyran-3,5,7-triol, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-, (2R,3R)- [ACD/Index Name]
4'-METHYL-EPIGALLOCATECHIN
4'-O-Methyl-(-)-Epi-Gallocatechin
Ourateacatechin
Ouratea-catechin
Oureatacatechin
More...

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

WM87TQ077U [DBID]
UNII:WM87TQ077U [DBID]
UNII-WM87TQ077U [DBID]
  • Miscellaneous

    • Chemical Class:

      Flavanols Phenol-Explorer 773
      Flavonoids Phenol-Explorer 773

    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in DOI: 10.1016/S0031-9422(00)83129-5, confirmed from ChemSpider and ChEMBL]
      Pterogyne nitens (Fabaceae), Maytenus aquifolium (Celastraceae) Susan Richardson [Structure found in DOI: 10.1016/S0031-9422(00)83129-5, confirmed from ChemSpider and ChEMBL]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 646.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.5±31.5 °C
Index of Refraction: 1.707
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.53
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 39.42
Polar Surface Area: 120 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 79.1±3.0 dyne/cm
Molar Volume: 206.2±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-013  (Modified Grain method)
    Subcooled liquid VP: 3.8E-011 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):  1.606e+004
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2425.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.531E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -24.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5355
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7595  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5480
   Biowin6 (MITI Non-Linear Model):   0.3522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1372
 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):  5.07E-009 Pa (3.8E-011 mm Hg)
  Log Koa (Koawin est  ): 25.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  592 
       Octanol/air (Koa) model:  1.43E+013 
   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 = 227.5068 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 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    :  4113
      Log Koc:  3.614 

 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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.489E+023  hours   (1.037E+022 days)
    Half-Life from Model Lake : 2.715E+024  hours   (1.131E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.87e-015       1.13         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement