ChemSpider 2D Image | Zeylenol | C21H20O7


  • Molecular FormulaC21H20O7
  • Average mass384.379 Da
  • Monoisotopic mass384.120911 Da
  • ChemSpider ID9167814
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4S,5R,6S)-5-[(Benzoyloxy)methyl]-4,5,6-trihydroxy-2-cyclohexen-1-yl benzoate [ACD/IUPAC Name]
(1R,4S,5R,6S)-5-[(Benzoyloxy)methyl]-4,5,6-trihydroxy-2-cyclohexen-1-yl-benzoat [German] [ACD/IUPAC Name]
5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, (1S,2R,3S,4R)- [ACD/Index Name]
78804-17-8 [RN]
Benzoate de (1R,4S,5R,6S)-5-[(benzoyloxy)méthyl]-4,5,6-trihydroxy-2-cyclohexén-1-yle [French] [ACD/IUPAC Name]
((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate
((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclo-hex-3-en-1-yl)methyl benzoate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 545.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 190.5±23.6 °C
    Index of Refraction: 1.650
    Molar Refractivity: 99.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.68
    ACD/KOC (pH 5.5): 586.17
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.68
    ACD/KOC (pH 7.4): 586.16
    Polar Surface Area: 113 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 272.2±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) =  1.72
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  514.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.44E-014  (Modified Grain method)
        Subcooled liquid VP: 6.26E-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):  130.4
           log Kow used: 1.72 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14831 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Alcohols
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.70E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.274E-016 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.72  (KowWin est)
      Log Kaw used:  -13.158  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.878
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3026
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7820  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8663  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8273
       Biowin6 (MITI Non-Linear Model):   0.5070
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5904
     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):  8.35E-010 Pa (6.26E-012 mm Hg)
      Log Koa (Koawin est  ): 14.878
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.59E+003 
           Octanol/air (Koa) model:  185 
       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 = 126.2629 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.017 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
          Half-Life =     0.057 Days (at 7E11 mol/cm3)
          Half-Life =      1.375 Hrs
       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    :  125.8
          Log Koc:  2.100 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.087E-002  L/mol-sec
      Kb Half-Life at pH 8:     196.293  days   
      Kb Half-Life at pH 7:       5.374  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.623 (BCF = 4.195)
           log Kow used: 1.72 (estimated)
     Volatilization from Water:
        Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.752E+011  hours   (2.813E+010 days)
        Half-Life from Model Lake : 7.366E+012  hours   (3.069E+011 days)
     Removal In Wastewater Treatment:
        Total removal:               2.06  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.96  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       0.00605         0.82         1000       
       Water     26.8            360          1000       
       Soil      73.2            720          1000       
       Sediment  0.0731          3.24e+003    0          
         Persistence Time: 650 hr

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