ChemSpider 2D Image | Gon-4-en-3-one, 1,17-bis(acetyloxy)-13-ethyl-, (1beta,17beta)- | C23H32O5

Gon-4-en-3-one, 1,17-bis(acetyloxy)-13-ethyl-, (1β,17β)-

  • Molecular FormulaC23H32O5
  • Average mass388.497 Da
  • Monoisotopic mass388.224976 Da
  • ChemSpider ID19989648

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,8R,9S,10R,13S,14S,17S)-13-Ethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1,17-diyl-diacetat [German] [ACD/IUPAC Name]
(1R,8R,9S,10R,13S,14S,17S)-13-Ethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-1,17-diyl diacetate [ACD/IUPAC Name]
Diacétate de (1R,8R,9S,10R,13S,14S,17S)-13-éthyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrène-1,17-diyle [French] [ACD/IUPAC Name]
Gon-4-en-3-one, 1,17-bis(acetyloxy)-13-ethyl-, (1β,17β)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 215.8±30.2 °C
Index of Refraction: 1.539
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 361.71
ACD/KOC (pH 5.5): 2359.83
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 361.71
ACD/KOC (pH 7.4): 2359.83
Polar Surface Area: 70 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 331.1±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.15E-006 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):  2.136
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3612 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -7.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7338
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6987
   Biowin6 (MITI Non-Linear Model):   0.2368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4360
 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):  0.000153 Pa (1.15E-006 mm Hg)
  Log Koa (Koawin est  ): 11.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.0661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.414 
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0297 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7202
      Log Koc:  3.857 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.828E-002  L/mol-sec
  Kb Half-Life at pH 8:      81.622  days   
  Kb Half-Life at pH 7:       2.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.210 (BCF = 162.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.11E+006  hours   (8.791E+004 days)
    Half-Life from Model Lake : 2.302E+007  hours   (9.59E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.00662         1.37         1000       
   Water     11.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  1.68            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement