ChemSpider 2D Image | (+)-Catechin-7-O-glucoside | C21H24O11

(+)-Catechin-7-O-glucoside

  • Molecular FormulaC21H24O11
  • Average mass452.409 Da
  • Monoisotopic mass452.131866 Da
  • ChemSpider ID8965102
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(+)-Catechin-7-O-glucoside
(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Catechin-7-O-glucoside [Wiki]
β-D-Glucopyranoside de (2R,3S)-2-(3,4-dihydroxyphényl)-3,5-dihydroxy-3,4-dihydro-2H-chromén-7-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5-dihydroxy-2H-1-benzopyran-7-yl [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 819.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.9±3.0 kJ/mol
Flash Point: 449.5±34.3 °C
Index of Refraction: 1.724
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.19
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.05
Polar Surface Area: 190 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 89.5±3.0 dyne/cm
Molar Volume: 270.8±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-022  (Modified Grain method)
    Subcooled liquid VP: 9.55E-019 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):  2.823e+004
       log Kow used: -0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -29.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6444
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9686  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0373  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8562
   Biowin6 (MITI Non-Linear Model):   0.2461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5377
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.27E-016 Pa (9.55E-019 mm Hg)
  Log Koa (Koawin est  ): 28.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+010 
       Octanol/air (Koa) model:  6.08E+015 
   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 = 288.5730 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.687 Min
   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    :  1289
      Log Koc:  3.110 

 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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.53E+027  hours   (3.554E+026 days)
    Half-Life from Model Lake : 9.305E+028  hours   (3.877E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.88e-012       0.89         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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