ChemSpider 2D Image | 3,4-Dihydroxy-5-[(3,4,5-triacetoxybenzoyl)oxy]benzoic acid | C20H16O12

3,4-Dihydroxy-5-[(3,4,5-triacetoxybenzoyl)oxy]benzoic acid

  • Molecular FormulaC20H16O12
  • Average mass448.334 Da
  • Monoisotopic mass448.064178 Da
  • ChemSpider ID26253

More details:






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

3,4-Dihydroxy-5-[(3,4,5-triacetoxybenzoyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
3,4-Dihydroxy-5-[(3,4,5-triacetoxybenzoyl)oxy]benzoic acid [ACD/IUPAC Name]
Acide 3,4-dihydroxy-5-[(3,4,5-triacétoxybenzoyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-tris(acetyloxy)-, 5-carboxy-2,3-dihydroxyphenyl ester [ACD/Index Name]
17048-39-4 [RN]
DIGALLOYL TRIOLEATE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 689.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 243.2±25.0 °C
Index of Refraction: 1.612
Molar Refractivity: 102.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.88
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 295.1±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-015  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  344.4
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2450.7 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 :   4.87E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.567E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -21.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6393
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9699  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2039  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2928
   Biowin6 (MITI Non-Linear Model):   0.9654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3301
 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):  1.41E-010 Pa (1.06E-012 mm Hg)
  Log Koa (Koawin est  ): 23.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+004 
       Octanol/air (Koa) model:  3.4E+010 
   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 =   8.0239 E-12 cm3/molecule-sec
      Half-Life =     1.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.996 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    :  1.472E+004
      Log Koc:  4.168 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.226E+002  L/mol-sec
  Kb Half-Life at pH 8:      35.804  minutes
  Kb Half-Life at pH 7:       5.967  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.546E+020  hours   (1.061E+019 days)
    Half-Life from Model Lake : 2.777E+021  hours   (1.157E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.5e-010        32           1000       
   Water     29.9            360          1000       
   Soil      70              720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 646 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form