ChemSpider 2D Image | vaccihein A | C18H18O9

vaccihein A

  • Molecular FormulaC18H18O9
  • Average mass378.330 Da
  • Monoisotopic mass378.095093 Da
  • ChemSpider ID8220742

More details:






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

3,5-Dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl 4-hydroxy-3,5-dimethoxybenzoate [ACD/IUPAC Name]
3,5-Dihydroxy-2-(2-methoxy-2-oxoethyl)phenyl-4-hydroxy-3,5-dimethoxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-diméthoxybenzoate de 3,5-dihydroxy-2-(2-méthoxy-2-oxoéthyl)phényle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2,4-dihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxy]-, methyl ester [ACD/Index Name]
vaccihein A
methyl 2-(3,5-dimethoxy-4-hydroxybenzoyloxy)-4,6-dihydroxyphenyl acetate
  • Miscellaneous
    • Chemical Class:

      A benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from <ital>Vaccinium ashei</ital>, it exhibits antioxidant activity. ChEBI CHEBI:66346
      A benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from Vaccinium ashei, it exhibits antioxidant activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66346

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

Density: 1.4±0.1 g/cm3
Boiling Point: 631.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 228.3±25.0 °C
Index of Refraction: 1.607
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.57
ACD/KOC (pH 5.5): 333.33
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 13.24
ACD/KOC (pH 7.4): 187.21
Polar Surface Area: 132 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 269.0±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-012  (Modified Grain method)
    Subcooled liquid VP: 4.3E-010 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):  315.9
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.477E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -20.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5817
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9646  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8356
   Biowin6 (MITI Non-Linear Model):   0.7351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0358
 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):  5.73E-008 Pa (4.3E-010 mm Hg)
  Log Koa (Koawin est  ): 22.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.3 
       Octanol/air (Koa) model:  4.42E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5863 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 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    :  3346
      Log Koc:  3.525 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.527E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.290  days   
  Kb Half-Life at pH 7:     122.902  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.833 (BCF = 6.805)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.563E+018  hours   (3.568E+017 days)
    Half-Life from Model Lake : 9.341E+019  hours   (3.892E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       3.74e-012       1.27         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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