ChemSpider 2D Image | 13-ethyl-11-methylenegon-4-en-17-one | C20H28O

13-ethyl-11-methylenegon-4-en-17-one

  • Molecular FormulaC20H28O
  • Average mass284.436 Da
  • Monoisotopic mass284.214020 Da
  • ChemSpider ID9164941
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(8S,9S,10R,13S,14S)-13-Ethyl-11-methylen-1,2,3,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-on [German] [ACD/IUPAC Name]
(8S,9S,10R,13S,14S)-13-Ethyl-11-methylen-1,2,3,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-on (non-preferred name) [German] [ACD/IUPAC Name]
(8S,9S,10R,13S,14S)-13-Ethyl-11-methylene-1,2,3,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-one [ACD/IUPAC Name]
(8S,9S,10R,13S,14S)-13-Éthyl-11-méthylène-1,2,3,6,7,8,9,10,11,12,13,14,15,16-tétradécahydro-17H-cyclopenta[a]phénanthrén-17-one [French] [ACD/IUPAC Name]
(8S,9S,10R,13S,14S)-13-Ethyl-11-methylene-1,2,3,6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-one (non-preferred name) [ACD/IUPAC Name]
(8S,9S,10R,13S,14S)-13-Éthyl-11-méthylène-1,2,3,6,7,8,9,10,11,12,13,14,15,16-tétradécahydro-17H-cyclopenta[a]phénanthrén-17-one (non-preferred name) [French] [ACD/IUPAC Name]
13-ethyl-11-methylenegon-4-en-17-one
13-ETHYL-11-METHYLIDENEGON-4-EN-17-ONE
54024-21-4 [RN]
(8S,9S,10R,13S,14S)-13-ethyl-11-methylene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8I5JC3O57T [DBID]
UNII:8I5JC3O57T [DBID]
UNII-8I5JC3O57T [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 412.5±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 177.9±23.4 °C
    Index of Refraction: 1.547
    Molar Refractivity: 85.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.65
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3107.73
    ACD/KOC (pH 5.5): 11002.35
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3107.73
    ACD/KOC (pH 7.4): 11002.35
    Polar Surface Area: 17 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 38.9±5.0 dyne/cm
    Molar Volume: 270.5±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) =  4.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  368.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  128.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.56E-006  (Modified Grain method)
        Subcooled liquid VP: 0.000104 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):  0.8651
           log Kow used: 4.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.6127 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.11E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.136E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.97  (KowWin est)
      Log Kaw used:  -2.064  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.034
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4350
       Biowin2 (Non-Linear Model)     :   0.0389
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3360  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2617  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3273
       Biowin6 (MITI Non-Linear Model):   0.0728
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9665
     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):  0.0139 Pa (0.000104 mm Hg)
      Log Koa (Koawin est  ): 7.034
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000216 
           Octanol/air (Koa) model:  2.65E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00775 
           Mackay model           :  0.017 
           Octanol/air (Koa) model:  0.000212 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 172.5141 E-12 cm3/molecule-sec
          Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.744 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
          Half-Life =     0.026 Days (at 7E11 mol/cm3)
          Half-Life =     37.336 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.076E+004
          Log Koc:  4.784 
    
     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 = 3.125 (BCF = 1333)
           log Kow used: 4.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000211 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      6.401  hours
        Half-Life from Model Lake :      211.2  hours   (8.802 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.50  percent
        Total biodegradation:        0.65  percent
        Total sludge adsorption:    75.04  percent
        Total to Air:                1.81  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0236          0.439        1000       
       Water     8.99            900          1000       
       Soil      71.7            1.8e+003     1000       
       Sediment  19.3            8.1e+003     0          
         Persistence Time: 1.2e+003 hr
    
    
    
    
                        

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