ChemSpider 2D Image | Hecogenin | C27H42O4

Hecogenin

  • Molecular FormulaC27H42O4
  • Average mass430.620 Da
  • Monoisotopic mass430.308319 Da
  • ChemSpider ID82581
  • defined stereocentres - 12 of 12 defined stereocentres


More details:



Featured data source



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

(+)-Hecogenin
(22R,25R)-3β-Hydroxy-5α-spirostan-12-one
(25R)-3b-Hydroxy-5a-spirostan-12-one
(3b,5a,25R)-3-Hydroxyspirostan-12-one
(3β,5α,25R)-3-Hydroxyspirostan-12-on [German] [ACD/IUPAC Name]
(3β,5α,25R)-3-Hydroxyspirostan-12-one [ACD/IUPAC Name]
(3β,5α,25R)-3-Hydroxyspirostan-12-one [French] [ACD/IUPAC Name]
207-392-4 [EINECS]
3XP44JJ79F
467-55-0 [RN]
More...

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

C08902 [DBID]
NSC 115921 [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: 548.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±6.0 kJ/mol
    Flash Point: 177.8±23.6 °C
    Index of Refraction: 1.559
    Molar Refractivity: 119.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 874.78
    ACD/KOC (pH 5.5): 4440.29
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 874.78
    ACD/KOC (pH 7.4): 4440.29
    Polar Surface Area: 56 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 46.3±5.0 dyne/cm
    Molar Volume: 371.1±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) =  5.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  498.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  211.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.72E-013  (Modified Grain method)
        MP  (exp database):  266.5 deg C
        Subcooled liquid VP: 2.11E-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):  0.07628
           log Kow used: 5.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.2669 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.86E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.506E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.76  (KowWin est)
      Log Kaw used:  -10.621  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.381
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.5384
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7313  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8539  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2266
       Biowin6 (MITI Non-Linear Model):   0.0030
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1036
     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):  2.81E-008 Pa (2.11E-010 mm Hg)
      Log Koa (Koawin est  ): 16.381
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  107 
           Octanol/air (Koa) model:  5.9E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  84.4290 E-12 cm3/molecule-sec
          Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.520 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    :  1373
          Log Koc:  3.138 
    
     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 = 3.739 (BCF = 5477)
           log Kow used: 5.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.073E+009  hours   (8.639E+007 days)
        Half-Life from Model Lake : 2.262E+010  hours   (9.424E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.80  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.04  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       0.00806         3.04         1000       
       Water     1.78            4.32e+003    1000       
       Soil      58.9            8.64e+003    1000       
       Sediment  39.3            3.89e+004    0          
         Persistence Time: 9.8e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement