ChemSpider 2D Image | Cholesteryl Ethyl Carbonate | C30H50O3

Cholesteryl Ethyl Carbonate

  • Molecular FormulaC30H50O3
  • Average mass458.716 Da
  • Monoisotopic mass458.376007 Da
  • ChemSpider ID8157201
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β)-Cholest-5-en-3-yl ethyl carbonate [ACD/IUPAC Name]
(3β)-Cholest-5-en-3-yl-ethylcarbonat [German] [ACD/IUPAC Name]
23836-43-3 [RN]
Carbonate de (3β)-cholest-5-én-3-yle et d'éthyle [French] [ACD/IUPAC Name]
Carbonic acid, (3β)-cholest-5-en-3-yl ethyl ester [ACD/Index Name]
Cholesteryl Ethyl Carbonate
L E5 B666 LUTJ A1 E1 BY1&3Y1&1 OOVO2
(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl ethyl carbonate
(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl ethyl carbonate
(8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ethyl carbonate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 538.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 140.7±15.9 °C
    Index of Refraction: 1.514
    Molar Refractivity: 135.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 11.27
    ACD/LogD (pH 5.5): 9.47
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 3355095.25
    ACD/LogD (pH 7.4): 9.47
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 3355095.25
    Polar Surface Area: 36 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 38.2±5.0 dyne/cm
    Molar Volume: 451.3±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) =  10.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  475.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.96E-009  (Modified Grain method)
        Subcooled liquid VP: 1.17E-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):  3.136e-006
           log Kow used: 10.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.4664e-005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.11E-002  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.697E-004 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  10.10  (KowWin est)
      Log Kaw used:  0.320  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.780
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1613
       Biowin2 (Non-Linear Model)     :   0.0010
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7612  (months      )
       Biowin4 (Primary Survey Model) :   2.8790  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1923
       Biowin6 (MITI Non-Linear Model):   0.0009
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3739
     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):  1.56E-005 Pa (1.17E-007 mm Hg)
      Log Koa (Koawin est  ): 9.780
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.192 
           Octanol/air (Koa) model:  0.00148 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.874 
           Mackay model           :  0.939 
           Octanol/air (Koa) model:  0.106 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 125.2541 E-12 cm3/molecule-sec
          Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.025 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): 0.907 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.802E+007
          Log Koc:  7.764 
    
     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 = 0.569 (BCF = 3.707)
           log Kow used: 10.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.0511 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       2.21  hours
        Half-Life from Model Lake :      203.7  hours   (8.488 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.04  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.25  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       0.0125          1.32         1000       
       Water     1.38            1.44e+003    1000       
       Soil      30.4            2.88e+003    1000       
       Sediment  68.2            1.3e+004     0          
         Persistence Time: 4.75e+003 hr
    
    
    
    
                        

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