ChemSpider 2D Image | 3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate | C14H9O9

3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate

  • Molecular FormulaC14H9O9
  • Average mass321.216 Da
  • Monoisotopic mass321.025208 Da
  • ChemSpider ID4573730

  • Charge - Charge

More details:

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

3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoat [German] [ACD/IUPAC Name]
3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate [ACD/IUPAC Name]
3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-2,3-dihydroxyphenyl ester, ion(1-) [ACD/Index Name]
3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate
digallate

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

CHEBI:17866 [DBID]

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

Density:
Boiling Point: 727.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 278.0±26.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.97
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.84
ACD/LogD (pH 7.4): -2.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-014  (Modified Grain method)
    MP  (exp database):  269 dec deg C
    Subcooled liquid VP: 6.83E-012 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):  5365
       log Kow used: 0.95 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.631 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -27.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5242
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9971  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8282
   Biowin6 (MITI Non-Linear Model):   0.7383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2954
 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):  9.11E-010 Pa (6.83E-012 mm Hg)
  Log Koa (Koawin est  ): 28.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+003 
       Octanol/air (Koa) model:  1.7E+016 
   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 = 172.9705 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 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    :  1792
      Log Koc:  3.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.093E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.822  days   
  Kb Half-Life at pH 7:      88.223  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.336E+026  hours   (1.39E+025 days)
    Half-Life from Model Lake :  3.64E+027  hours   (1.517E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       3.14e-017       1.48         1000       
   Water     35              360          1000       
   Soil      65              720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 607 hr

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