ChemSpider 2D Image | (2S,3R)-2-(3,4-Dihydroxyphenoxy)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate | C22H18O11

(2S,3R)-2-(3,4-Dihydroxyphenoxy)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC22H18O11
  • Average mass458.372 Da
  • Monoisotopic mass458.084900 Da
  • ChemSpider ID8109468

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-2-(3,4-Dihydroxyphenoxy)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(2S,3R)-2-(3,4-Dihydroxyphenoxy)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (2S,3R)-2-(3,4-dihydroxyphénoxy)-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-dihydroxyphenoxy)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 891.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.0±3.0 kJ/mol
Flash Point: 313.9±27.8 °C
Index of Refraction: 1.816
Molar Refractivity: 108.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.38
ACD/KOC (pH 5.5): 321.29
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 13.99
ACD/KOC (pH 7.4): 200.88
Polar Surface Area: 186 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 132.1±5.0 dyne/cm
Molar Volume: 250.4±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-019  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  27.15
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0061646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-038  atm-m3/mole
   Group Method:   2.28E-035  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.930E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -35.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  38.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8327
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7789  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5590
   Biowin6 (MITI Non-Linear Model):   0.1494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2181
 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):  8.09E-014 Pa (6.07E-016 mm Hg)
  Log Koa (Koawin est  ): 38.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+007 
       Octanol/air (Koa) model:  4.83E+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 = 215.5583 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  2.148E+006
      Log Koc:  6.332 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.589E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.383  years  
  Kb Half-Life at pH 7:      13.826  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.344 (BCF = 22.05)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-035 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.498E+031  hours   (2.291E+030 days)
    Half-Life from Model Lake : 5.998E+032  hours   (2.499E+031 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       6.28e-019       1.19         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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