ChemSpider 2D Image | Theogallin | C14H16O10


  • Molecular FormulaC14H16O10
  • Average mass344.271 Da
  • Monoisotopic mass344.074341 Da
  • ChemSpider ID391291
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid
(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-(3,4,5-trihydroxyphenylcarbonyloxy)cyclohexanecarboxylic acid
(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,3R,5S)-5-carboxy-2,3,5-trihydroxycyclohexyl ester [ACD/Index Name]
Theogallin [Wiki]
17365-11-6 [RN]
3-O-Galloylquinic acid

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

AIDS028066 [DBID]
AIDS-028066 [DBID]
C10834 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 754.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 283.0±26.4 °C
Index of Refraction: 1.733
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -2.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 131.8±5.0 dyne/cm
Molar Volume: 185.7±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) =  -1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-016  (Modified Grain method)
    Subcooled liquid VP: 3.16E-014 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):  1e+006
       log Kow used: -1.60 (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:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.892E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.60  (KowWin est)
  Log Kaw used:  -23.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3115
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2201  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1901  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8886
   Biowin6 (MITI Non-Linear Model):   0.5903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0556
 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):  4.21E-012 Pa (3.16E-014 mm Hg)
  Log Koa (Koawin est  ): 21.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E+005 
       Octanol/air (Koa) model:  1.37E+009 
   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 = 200.6274 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.271E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.167  years  
  Kb Half-Life at pH 7:      41.667  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.876E+021  hours   (4.115E+020 days)
    Half-Life from Model Lake : 1.077E+023  hours   (4.489E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.24e-010       1.28         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


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