ChemSpider 2D Image | 19-HYDROXYCHOLESTEROL | C27H46O2


  • Molecular FormulaC27H46O2
  • Average mass402.653 Da
  • Monoisotopic mass402.349792 Da
  • ChemSpider ID4955687
  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β)-Cholest-5-en-3,19-diol [German] [ACD/IUPAC Name]
(3β)-Cholest-5-ene-3,19-diol [ACD/IUPAC Name]
(3β)-Cholest-5-ène-3,19-diol [French] [ACD/IUPAC Name]
561-63-7 [RN]
Cholest-5-ene-3,19-diol, (3β)-
Cholest-5-ene-3,19-diol, (3β)- [ACD/Index Name]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 519.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±6.0 kJ/mol
    Flash Point: 217.0±17.8 °C
    Index of Refraction: 1.538
    Molar Refractivity: 121.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.91
    ACD/LogD (pH 5.5): 6.73
    ACD/BCF (pH 5.5): 76262.80
    ACD/KOC (pH 5.5): 108727.59
    ACD/LogD (pH 7.4): 6.73
    ACD/BCF (pH 7.4): 76262.80
    ACD/KOC (pH 7.4): 108727.59
    Polar Surface Area: 40 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 42.1±5.0 dyne/cm
    Molar Volume: 388.7±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) =  7.68
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  476.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.53  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.6E-012  (Modified Grain method)
        Subcooled liquid VP: 3.39E-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):  0.000814
           log Kow used: 7.68 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.091261 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.11E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.645E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.68  (KowWin est)
      Log Kaw used:  -3.602  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.282
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5054
       Biowin2 (Non-Linear Model)     :   0.0195
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2050  (months      )
       Biowin4 (Primary Survey Model) :   3.2188  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2959
       Biowin6 (MITI Non-Linear Model):   0.0316
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9493
     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):  4.52E-008 Pa (3.39E-010 mm Hg)
      Log Koa (Koawin est  ): 11.282
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  66.4 
           Octanol/air (Koa) model:  0.047 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.79 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 133.3026 E-12 cm3/molecule-sec
          Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.963 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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.513E+004
          Log Koc:  4.930 
     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 = 3.878 (BCF = 7553)
           log Kow used: 7.68 (estimated)
     Volatilization from Water:
        Henry LC:  6.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      194.3  hours   (8.097 days)
        Half-Life from Model Lake :       2288  hours   (95.34 days)
     Removal In Wastewater Treatment:
        Total removal:              94.00  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.22  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           1.27         1000       
       Water     1.42            1.44e+003    1000       
       Soil      30.6            2.88e+003    1000       
       Sediment  67.9            1.3e+004     0          
         Persistence Time: 4.73e+003 hr

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