ChemSpider 2D Image | MGA | C25H32O4

MGA

  • Molecular FormulaC25H32O4
  • Average mass396.519 Da
  • Monoisotopic mass396.230072 Da
  • ChemSpider ID219803
  • defined stereocentres - 6 of 6 defined stereocentres


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

17- (acetyloxy)-6-methyl-16-methylenepregna-4,6-diene-3,20-dione
17-(acetyloxy)-6-methyl-16-methylenepregna-4,6-diene-3,20-dione
17a-Acetoxy-6-methyl-16-methylene-4,6-pregnadiene-3,20-dione
17-Hydroxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione acetate
17α-Acetoxy-6-methyl-16-methylenepregna-4,6-diene-3,20-dione
2919-66-6 [RN]
6-Methyl-16-methylen-3,20-dioxopregna-4,6-dien-17-yl-acetat [German] [ACD/IUPAC Name]
6-Methyl-16-methylene-3,20-dioxopregna-4,6-dien-17-yl acetate [ACD/IUPAC Name]
6-methyl-16-methylidene-3,20-dioxopregna-4,6-dien-17-yl acetate
Acétate de 6-méthyl-16-méthylène-3,20-dioxoprégna-4,6-dién-17-yle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BDH 1921 [DBID]
33998_RIEDEL [DBID]
73248_FLUKA [DBID]
C14642 [DBID]
CCRIS 7800 [DBID]
MGA 100 [DBID]
MGA 500 [DBID]
NSC 70968 [DBID]
NSC70968 [DBID]
NSC-70968 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 221.7±30.2 °C
Index of Refraction: 1.555
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 781.28
ACD/KOC (pH 5.5): 4095.18
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 781.28
ACD/KOC (pH 7.4): 4095.18
Polar Surface Area: 60 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 344.7±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-009  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  0.5484
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8935 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 :   1.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.338E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -7.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.643
      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)    :   0.4773
   Biowin6 (MITI Non-Linear Model):   0.0687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9522
 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):  3.64E-005 Pa (2.73E-007 mm Hg)
  Log Koa (Koawin est  ): 11.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0824 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.7736 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.351 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.670 Min
   Fraction sorbed to airborne particulates (phi): 0.808 (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 = 2.698 (BCF = 498.6)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.153E+005  hours   (3.397E+004 days)
    Half-Life from Model Lake : 8.894E+006  hours   (3.706E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00808         0.405        1000       
   Water     11.1            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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