ChemSpider 2D Image | ACETYLRESVERATROL | C20H18O6

ACETYLRESVERATROL

  • Molecular FormulaC20H18O6
  • Average mass354.353 Da
  • Monoisotopic mass354.110352 Da
  • ChemSpider ID4764349

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzenediol, 5-[(E)-2-[4-(acetyloxy)phenyl]ethenyl]-, diacetate [ACD/Index Name]
3,5,4'-Tri-O-acetylresveratrol
3-Acetoxy-5-[(E)-2-(4-acetoxyphenyl)vinyl]phenyl acetate [ACD/IUPAC Name]
3-Acetoxy-5-[(E)-2-(4-acetoxyphenyl)vinyl]phenyl-acetat [German] [ACD/IUPAC Name]
4-[(1E)-2-[3,5-bis(acetyloxy)phenyl]ethenyl]phenyl acetate
42206-94-0 [RN]
5-[(1E)-2-[4-(acetyloxy)phenyl]ethenyl]-1,3-Benzenediol-1,3-diacetate
63366-83-6 [RN]
Acétate de 3-acétoxy-5-[(E)-2-(4-acétoxyphényl)vinyl]phényle [French] [ACD/IUPAC Name]
acetic acid [4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl] ester
More...

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

SDCCGMLS-0066784.P001 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 504.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 221.4±30.2 °C
    Index of Refraction: 1.600
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 209.11
    ACD/KOC (pH 5.5): 1594.17
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.11
    ACD/KOC (pH 7.4): 1594.17
    Polar Surface Area: 79 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 285.5±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-007  (Modified Grain method)
    Subcooled liquid VP: 1.64E-006 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):  2.261
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.970E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -8.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1014
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8367  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7603
   Biowin6 (MITI Non-Linear Model):   0.6435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2979
 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):  0.000219 Pa (1.64E-006 mm Hg)
  Log Koa (Koawin est  ): 12.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  0.273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.331 
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3669 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.9669 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.126 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.888 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.568E+004
      Log Koc:  4.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.865E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.168  days   
  Kb Half-Life at pH 7:      11.685  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.376 (BCF = 237.6)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.126E+006  hours   (2.136E+005 days)
    Half-Life from Model Lake : 5.592E+007  hours   (2.33E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00553         1.44         1000       
   Water     16              360          1000       
   Soil      82              720          1000       
   Sediment  1.99            3.24e+003    0          
     Persistence Time: 776 hr

    Click to predict properties on the Chemicalize site


    Advertisement