ChemSpider 2D Image | sauchinone | C20H20O6

sauchinone

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID9900517
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(5aR,7R,8S,8aR,14aS,14bR)-7,8-Dimethyl-5a,6,7,8,8a,14b-hexahydro-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthen-5-on [German] [ACD/IUPAC Name]
(5aR,7R,8S,8aR,14aS,14bR)-7,8-Dimethyl-5a,6,7,8,8a,14b-hexahydro-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthen-5-one [ACD/IUPAC Name]
(5aR,7R,8S,8aR,14aS,14bR)-7,8-Diméthyl-5a,6,7,8,8a,14b-hexahydro-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthén-5-one [French] [ACD/IUPAC Name]
177931-17-8 [RN]
5H-Benzo[kl][1,3]dioxolo[4,5-b]-1,3-dioxolo[4,5-g]xanthen-5-one, 5a,6,7,8,8a,14b-hexahydro-7,8-dimethyl-, (5aR,7R,8S,8aR,14aS,14bR)- [ACD/Index Name]
sauchinone
(5aR,5a1R,7R,8S,8aR,14aS)-7,8-dimethyl-5a,5a1,6,7,8,8a-hexahydro-5H-benzo[kl]bis([1,3]dioxolo)[4,5-b:4',5'-g]xanthen-5-one
(5aR,7R,8S,8aR,14aS,14bR)-5a,6,7,8,8a,14b-hexahydro-7,8-dimethyl-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthen-5-one
(5aα,7α,8β,8aβ,14aS*,14bβ)-5a,6,7,8,8a,14b-Hexahydro-7,8-dimethyl-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthen-5-one
[177931-17-8] [RN]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 498.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 220.3±28.8 °C
    Index of Refraction: 1.643
    Molar Refractivity: 89.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 380.32
    ACD/KOC (pH 5.5): 2446.10
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 380.32
    ACD/KOC (pH 7.4): 2446.10
    Polar Surface Area: 63 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 248.1±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) =  0.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  443.65  (Adapted Stein & Brown method)
        Melting Pt (deg C):  186.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.46E-008  (Modified Grain method)
        Subcooled liquid VP: 7.06E-007 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):  1604
           log Kow used: 0.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  143.67 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.52E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.280E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.64  (KowWin est)
      Log Kaw used:  -11.207  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.847
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3233
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9577  (months      )
       Biowin4 (Primary Survey Model) :   3.2129  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3518
       Biowin6 (MITI Non-Linear Model):   0.0301
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0129
     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):  9.41E-005 Pa (7.06E-007 mm Hg)
      Log Koa (Koawin est  ): 11.847
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0319 
           Octanol/air (Koa) model:  0.173 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.535 
           Mackay model           :  0.718 
           Octanol/air (Koa) model:  0.932 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 154.4415 E-12 cm3/molecule-sec
          Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.831 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
          Half-Life =     1.310 Days (at 7E11 mol/cm3)
          Half-Life =     31.433 Hrs
       Fraction sorbed to airborne particulates (phi): 0.627 (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]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.282E+009  hours   (3.034E+008 days)
        Half-Life from Model Lake : 7.944E+010  hours   (3.31E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       4.35e-006       1.58         1000       
       Water     46.5            1.44e+003    1000       
       Soil      53.4            2.88e+003    1000       
       Sediment  0.0944          1.3e+004     0          
         Persistence Time: 1.22e+003 hr
    
    
    
    
                        

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