ChemSpider 2D Image | (1S,3R,4R,5R)-1,3-Dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid | C21H20O14

(1S,3R,4R,5R)-1,3-Dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid

  • Molecular FormulaC21H20O14
  • Average mass496.375 Da
  • Monoisotopic mass496.085297 Da
  • ChemSpider ID405509

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3R,4R,5R)-1,3-Dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-1,3-Dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid [ACD/IUPAC Name]
(1S,3R,4R,5R)-4,5-Bis(3,4,5-trihydroxyphenylcarbonyloxy)-1,3-dihydroxycyclohexanecarboxylic acid
Acide (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,3R,5S)-5-carboxy-3,5-dihydroxy-1,2-cyclohexanediyl ester [ACD/Index Name]
3,4-Di-O-galloylquinic acid

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

AIDS028068 [DBID]
AIDS-028068 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 962.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.8±3.0 kJ/mol
Flash Point: 333.8±27.8 °C
Index of Refraction: 1.790
Molar Refractivity: 108.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 252 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 149.7±5.0 dyne/cm
Molar Volume: 256.5±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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  753.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-023  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  9765
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1076.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-039  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.120E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -37.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  37.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6019
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0334  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8278
   Biowin6 (MITI Non-Linear Model):   0.2935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1460
 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):  3.56E-017 Pa (2.67E-019 mm Hg)
  Log Koa (Koawin est  ): 37.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+010 
       Octanol/air (Koa) model:  2.59E+024 
   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 = 230.0357 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 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    :  69.96
      Log Koc:  1.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.054E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.083  years  
  Kb Half-Life at pH 7:      20.833  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-039 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.153E+035  hours   (3.397E+034 days)
    Half-Life from Model Lake : 8.894E+036  hours   (3.706E+035 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       3.48e-019       1.12         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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