ChemSpider 2D Image | 6,16-Bis(methylene)-3,20-dioxopregn-4-en-17-yl acetate | C25H32O4

6,16-Bis(methylene)-3,20-dioxopregn-4-en-17-yl acetate

  • Molecular FormulaC25H32O4
  • Average mass396.519 Da
  • Monoisotopic mass396.230072 Da
  • ChemSpider ID117656
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

17-(Acetyloxy)-6,16-bis(methylene)pregn-4-ene-3,20-dione
6,16-Bis(methylene)-3,20-dioxopregn-4-en-17-yl acetate [ACD/IUPAC Name]
6,16-Dimethylen-3,20-dioxopregn-4-en-17-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 6,16-diméthylène-3,20-dioxoprégn-4-én-17-yle [French] [ACD/IUPAC Name]
Pregn-4-ene-3,20-dione, 17-(acetyloxy)-6,16-bis(methylene)- [ACD/Index Name]
(8R,9S,10R,13S,14S,17R)-17-Acetyl-10,13-dimethyl-6,16-dimethylene-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6,16-dimethylidene-3-oxo-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
17A-ACETOXY-6,16-DI-METHYLENE-PREGN-4-EN-3,20-DIONE
17-acetoxy-6,16-dimethylene-4-pregnene-3,20-dione
17-Adpd
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 516.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 221.9±30.2 °C
    Index of Refraction: 1.550
    Molar Refractivity: 110.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 822.88
    ACD/KOC (pH 5.5): 4250.10
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 822.88
    ACD/KOC (pH 7.4): 4250.10
    Polar Surface Area: 60 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 42.9±5.0 dyne/cm
    Molar Volume: 346.6±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) =  4.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  456.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.79E-009  (Modified Grain method)
        Subcooled liquid VP: 3.32E-007 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):  0.4699
           log Kow used: 4.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4237 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 :   1.21E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.429E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.49  (KowWin est)
      Log Kaw used:  -7.306  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.796
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1948
       Biowin2 (Non-Linear Model)     :   0.0098
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7818  (months      )
       Biowin4 (Primary Survey Model) :   2.9998  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5028
       Biowin6 (MITI Non-Linear Model):   0.0862
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0662
     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):  4.43E-005 Pa (3.32E-007 mm Hg)
      Log Koa (Koawin est  ): 11.796
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0678 
           Octanol/air (Koa) model:  0.153 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.71 
           Mackay model           :  0.844 
           Octanol/air (Koa) model:  0.925 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 242.4615 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.529 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
          Half-Life =     0.179 Days (at 7E11 mol/cm3)
          Half-Life =      4.296 Hrs
       Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9575
          Log Koc:  3.981 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.710E-003  L/mol-sec
      Kb Half-Life at pH 8:       8.104  years  
      Kb Half-Life at pH 7:      81.039  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.758 (BCF = 573.2)
           log Kow used: 4.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.635E+005  hours   (4.015E+004 days)
        Half-Life from Model Lake : 1.051E+007  hours   (4.38E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              55.50  percent
        Total biodegradation:        0.52  percent
        Total sludge adsorption:    54.98  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       0.0112          0.849        1000       
       Water     9.83            1.44e+003    1000       
       Soil      80.7            2.88e+003    1000       
       Sediment  9.48            1.3e+004     0          
         Persistence Time: 2.28e+003 hr
    
    
    
    
                        

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