ChemSpider 2D Image | Ilimaquinone | C22H30O4


  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID65243
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source

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

2,5-Cyclohexadiene-1,4-dione, 3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]-2-hydroxy-5-methoxy- [ACD/Index Name]
2-Hydroxy-5-methoxy-3-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylendecahydro-1-naphthalinyl]methyl}-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Hydroxy-5-méthoxy-3-{[(1R,2S,4aS,8aS)-1,2,4a-triméthyl-5-méthylènedécahydro-1-naphtalényl]méthyl}-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-Hydroxy-5-methoxy-3-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]methyl}-1,4-benzoquinone [ACD/IUPAC Name]
71678-03-0 [RN]
106189-92-8 [RN]
2,5-Cyclohexadiene-1,4-dione, 3-((decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl)methyl)-2-hydroxy-5-methoxy-, (1R-(1α,2β,4aβ,8aα))-
2,5-Cyclohexadiene-1,4-dione,3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl] methyl]-2-hydroxy-5-methoxy-

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

AIDS001905 [DBID]
AIDS-001905 [DBID]
NSC311040 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 478.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±6.0 kJ/mol
    Flash Point: 159.9±22.2 °C
    Index of Refraction: 1.549
    Molar Refractivity: 99.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 18.40
    ACD/KOC (pH 5.5): 53.26
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 2.20
    ACD/KOC (pH 7.4): 6.37
    Polar Surface Area: 64 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 43.8±5.0 dyne/cm
    Molar Volume: 314.3±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) =  5.22
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  482.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.35E-012  (Modified Grain method)
        Subcooled liquid VP: 6.57E-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):  0.1932
           log Kow used: 5.22 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.01033 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ethers
           Vinyl/Allyl Alcohols
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.40E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.039E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.22  (KowWin est)
      Log Kaw used:  -6.242  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.462
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0341
       Biowin2 (Non-Linear Model)     :   0.0002
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0891  (months      )
       Biowin4 (Primary Survey Model) :   3.0989  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3721
       Biowin6 (MITI Non-Linear Model):   0.0500
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7747
     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):  8.76E-008 Pa (6.57E-010 mm Hg)
      Log Koa (Koawin est  ): 11.462
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  34.2 
           Octanol/air (Koa) model:  0.0711 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.851 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  94.6802 E-12 cm3/molecule-sec
          Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.356 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     3.150000 E-17 cm3/molecule-sec
          Half-Life =     0.364 Days (at 7E11 mol/cm3)
          Half-Life =      8.731 Hrs
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  63.54
          Log Koc:  1.803 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.317 (BCF = 2073)
           log Kow used: 5.22 (estimated)
     Volatilization from Water:
        Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.918E+004  hours   (3299 days)
        Half-Life from Model Lake :  8.64E+005  hours   (3.6E+004 days)
     Removal In Wastewater Treatment:
        Total removal:              83.55  percent
        Total biodegradation:        0.72  percent
        Total sludge adsorption:    82.84  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       0.0347          2.07         1000       
       Water     7.14            1.44e+003    1000       
       Soil      57.9            2.88e+003    1000       
       Sediment  34.9            1.3e+004     0          
         Persistence Time: 2.56e+003 hr

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