ChemSpider 2D Image | ?-cortol | C21H36O5

?-cortol

  • Molecular FormulaC21H36O5
  • Average mass368.508 Da
  • Monoisotopic mass368.256287 Da
  • ChemSpider ID215388
  • defined stereocentres - 10 of 10 defined stereocentres


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

(3α,5β,11β,20R)-Pregnan-3,11,17,20,21-pentol [German] [ACD/IUPAC Name]
(3α,5β,11β,20R)-Pregnane-3,11,17,20,21-pentol [ACD/IUPAC Name]
(3α,5β,11β,20R)-Prégnane-3,11,17,20,21-pentol [French] [ACD/IUPAC Name]
?-cortol
667-65-2 [RN]
β-Cortol
K5O9P9J39F
Pregnane-3,11,17,20,21-pentol, (3α,5β,11β,20R)-
Pregnane-3,11,17,20,21-pentol, (3α,5β,11β,20R)- [ACD/Index Name]
(1S,2S,5R,7R,10S,11S,14R,15S,17S)-14-[(1R)-1,2-dihydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14,17-triol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC58792 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 564.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±6.0 kJ/mol
    Flash Point: 255.0±24.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 98.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.68
    ACD/KOC (pH 5.5): 70.41
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.68
    ACD/KOC (pH 7.4): 70.41
    Polar Surface Area: 101 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 294.1±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) =  0.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  513.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  219.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.69E-014  (Modified Grain method)
        Subcooled liquid VP: 6.72E-012 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):  694.4
           log Kow used: 0.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.26E-011  atm-m3/mole
       Group Method:   1.54E-025  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.973E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.98  (KowWin est)
      Log Kaw used:  -8.667  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.647
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6552
       Biowin2 (Non-Linear Model)     :   0.0510
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3883  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3735  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6953
       Biowin6 (MITI Non-Linear Model):   0.1954
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6580
     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):  8.96E-010 Pa (6.72E-012 mm Hg)
      Log Koa (Koawin est  ): 9.647
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.35E+003 
           Octanol/air (Koa) model:  0.00109 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.0801 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  82.6543 E-12 cm3/molecule-sec
          Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.553 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    :  1.138E+004
          Log Koc:  4.056 
    
     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: 0.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.137E+007  hours   (8.903E+005 days)
        Half-Life from Model Lake : 2.331E+008  hours   (9.713E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       0.185           3.11         1000       
       Water     46.9            900          1000       
       Soil      52.9            1.8e+003     1000       
       Sediment  0.0985          8.1e+003     0          
         Persistence Time: 682 hr
    
    
    
    
                        

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