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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