ChemSpider 2D Image | (3beta)-Olean-13(18)-en-3-yl acetate | C32H52O2

(3β)-Olean-13(18)-en-3-yl acetate

  • Molecular FormulaC32H52O2
  • Average mass468.754 Da
  • Monoisotopic mass468.396729 Da
  • ChemSpider ID20148083
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β)-Olean-13(18)-en-3-yl acetate [ACD/IUPAC Name]
(3β)-Olean-13(18)-en-3-yl-acetat [German] [ACD/IUPAC Name]
51361-60-5 [RN]
Acétate de (3β)-oléan-13(18)-én-3-yle [French] [ACD/IUPAC Name]
Olean-13(18)-en-3-ol, 3-acetate, (3β)-
Olean-13(18)-en-3-ol, acetate, (3β)- [ACD/Index Name]
[51361-60-5] [RN]
MFCD17214829
δ-amyrin acetate
δ-Amyrin acetate

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 505.6±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 256.5±17.4 °C
    Index of Refraction: 1.529
    Molar Refractivity: 141.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 11.99
    ACD/LogD (pH 5.5): 11.43
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 10000000.00
    ACD/LogD (pH 7.4): 11.43
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 10000000.00
    Polar Surface Area: 26 Å2
    Polarizability: 56.0±0.5 10-24cm3
    Surface Tension: 38.7±5.0 dyne/cm
    Molar Volume: 457.8±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) =  10.33
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  466.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.95  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.96E-009  (Modified Grain method)
        Subcooled liquid VP: 1.91E-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):  1.72e-006
           log Kow used: 10.33 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00018872 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.33E-002  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.061E-003 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  10.33  (KowWin est)
      Log Kaw used:  -0.265  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.595
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.4050
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.0307  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.4797  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3250
       Biowin6 (MITI Non-Linear Model):   0.0223
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.9154
     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):  2.55E-005 Pa (1.91E-007 mm Hg)
      Log Koa (Koawin est  ): 10.595
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.118 
           Octanol/air (Koa) model:  0.00966 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.81 
           Mackay model           :  0.904 
           Octanol/air (Koa) model:  0.436 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 138.3117 E-12 cm3/molecule-sec
          Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.928 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.024E+007
          Log Koc:  7.605 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
      Kb Half-Life at pH 8:     266.184  days   
      Kb Half-Life at pH 7:       7.288  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 10.33 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.0133 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      2.305  hours
        Half-Life from Model Lake :      206.7  hours   (8.612 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.04  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.26  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       0.00518         1.24         1000       
       Water     0.742           4.32e+003    1000       
       Soil      39.9            8.64e+003    1000       
       Sediment  59.3            3.89e+004    0          
         Persistence Time: 1.08e+004 hr
    
    
    
    
                        

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