ChemSpider 2D Image | (3beta,24S)-20,24-Epoxydammarane-3,25-diol | C30H52O3

(3β,24S)-20,24-Epoxydammarane-3,25-diol

  • Molecular FormulaC30H52O3
  • Average mass460.732 Da
  • Monoisotopic mass460.391632 Da
  • ChemSpider ID10184218
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β,24S)-20,24-Epoxydammaran-3,25-diol [German] [ACD/IUPAC Name]
(3β,24S)-20,24-Epoxydammarane-3,25-diol [ACD/IUPAC Name]
(3β,24S)-20,24-Époxydammarane-3,25-diol [French] [ACD/IUPAC Name]
Dammarane-3,25-diol, 20,24-epoxy-, (3β,24S)- [ACD/Index Name]
[19942-04-2] [RN]
19942-04-2 [RN]
3-Epicabraleadiol
MFCD20260793

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 533.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±6.0 kJ/mol
    Flash Point: 276.5±20.4 °C
    Index of Refraction: 1.521
    Molar Refractivity: 135.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.90
    ACD/LogD (pH 5.5): 7.17
    ACD/BCF (pH 5.5): 166238.55
    ACD/KOC (pH 5.5): 189922.48
    ACD/LogD (pH 7.4): 7.17
    ACD/BCF (pH 7.4): 166238.55
    ACD/KOC (pH 7.4): 189922.48
    Polar Surface Area: 50 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 443.4±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) =  7.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  494.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  209.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
        Subcooled liquid VP: 9.24E-011 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):  0.0004349
           log Kow used: 7.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.27736 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.74E-009  atm-m3/mole
       Group Method:   2.62E-013  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.408E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.57  (KowWin est)
      Log Kaw used:  -6.560  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.130
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.7640
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.0596  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.3821  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1850
       Biowin6 (MITI Non-Linear Model):   0.0032
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.8938
     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):  1.23E-008 Pa (9.24E-011 mm Hg)
      Log Koa (Koawin est  ): 14.130
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  244 
           Octanol/air (Koa) model:  33.1 
       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 =  78.1681 E-12 cm3/molecule-sec
          Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.642 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  2.223E+004
          Log Koc:  4.347 
    
     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 = 4.026 (BCF = 1.061e+004)
           log Kow used: 7.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.865E+005  hours   (7769 days)
        Half-Life from Model Lake : 2.034E+006  hours   (8.476E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.98  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.21  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       0.012           3.28         1000       
       Water     0.751           4.32e+003    1000       
       Soil      41.6            8.64e+003    1000       
       Sediment  57.7            3.89e+004    0          
         Persistence Time: 1.11e+004 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement