ChemSpider 2D Image | Cortolone | C21H34O5

Cortolone

  • Molecular FormulaC21H34O5
  • Average mass366.492 Da
  • Monoisotopic mass366.240631 Da
  • ChemSpider ID141038
  • defined stereocentres - 9 of 9 defined stereocentres


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

Cortolone
(3a,5b,20S)-3,17,20,21-Tetrahydroxypregnan-11-one
(3α,5β,20S)-3,17,20,21-Tetrahydroxypregnan-11-on [German] [ACD/IUPAC Name]
(3α,5β,20S)-3,17,20,21-Tetrahydroxypregnan-11-one [ACD/IUPAC Name]
(3α,5β,20S)-3,17,20,21-Tétrahydroxyprégnan-11-one [French] [ACD/IUPAC Name]
3J9D9J550A
516-42-7 [RN]
Pregnan-11-one, 3,17,20,21-tetrahydroxy-, (3α,5β,20S)- [ACD/Index Name]
α-cortolone
20α-Cortolone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 59872 [DBID]
NSC59872 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 564.1±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: 309.0±26.6 °C
    Index of Refraction: 1.577
    Molar Refractivity: 97.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.70
    ACD/KOC (pH 5.5): 88.87
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.70
    ACD/KOC (pH 7.4): 88.87
    Polar Surface Area: 98 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 293.7±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) =  1.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  510.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.84E-014  (Modified Grain method)
        Subcooled liquid VP: 8.84E-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):  488.8
           log Kow used: 1.17 (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 :   5.49E-013  atm-m3/mole
       Group Method:   6.89E-025  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  7.735E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.17  (KowWin est)
      Log Kaw used:  -10.649  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.819
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5043
       Biowin2 (Non-Linear Model)     :   0.0114
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2103  (months      )
       Biowin4 (Primary Survey Model) :   3.2248  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6454
       Biowin6 (MITI Non-Linear Model):   0.1981
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2221
     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):  1.18E-009 Pa (8.84E-012 mm Hg)
      Log Koa (Koawin est  ): 11.819
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.55E+003 
           Octanol/air (Koa) model:  0.162 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.928 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  78.1180 E-12 cm3/molecule-sec
          Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.643 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    :  643.2
          Log Koc:  2.808 
    
     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 = 0.204 (BCF = 1.6)
           log Kow used: 1.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.042E+009  hours   (8.507E+007 days)
        Half-Life from Model Lake : 2.227E+010  hours   (9.28E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       0.129           3.29         1000       
       Water     45.6            1.44e+003    1000       
       Soil      54.2            2.88e+003    1000       
       Sediment  0.102           1.3e+004     0          
         Persistence Time: 917 hr
    
    
    
    
                        

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