ChemSpider 2D Image | 3-Methoxy-6-methyl-20-oxopregna-3,5-dien-17-yl acetate | C25H36O4

3-Methoxy-6-methyl-20-oxopregna-3,5-dien-17-yl acetate

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID92123

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

1104-99-0 [RN]
17-(Acetyloxy)-3-methoxy-6-methylpregna-3,5-dien-20-one
214-166-9 [EINECS]
3-Methoxy-6-methyl-20-oxopregna-3,5-dien-17-yl acetate [ACD/IUPAC Name]
3-Methoxy-6-methyl-20-oxopregna-3,5-dien-17-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-méthoxy-6-méthyl-20-oxoprégna-3,5-dién-17-yle [French] [ACD/IUPAC Name]
Pregna-3,5-dien-20-one, 17-(acetyloxy)-3-methoxy-6-methyl- [ACD/Index Name]
Pregna-3,5-dien-20-one, 17-hydroxy-3-methoxy-6-methyl-, acetate
17-hydroxy-3-methoxy-6-methylpregna-3,5-dien-20-one acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 508.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 217.5±30.2 °C
Index of Refraction: 1.540
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7372.02
ACD/KOC (pH 5.5): 20417.80
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7372.02
ACD/KOC (pH 7.4): 20417.80
Polar Surface Area: 53 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 358.6±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  0.1468
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.068E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -4.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1613
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7867  (months      )
   Biowin4 (Primary Survey Model) :   3.0065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9166
 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):  0.000106 Pa (7.98E-007 mm Hg)
  Log Koa (Koawin est  ): 9.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.505 
       Mackay model           :  0.693 
       Octanol/air (Koa) model:  0.0876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 391.7835 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.657 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1112.231323 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.484 Min
   Fraction sorbed to airborne particulates (phi): 0.599 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.064E+004
      Log Koc:  4.027 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.191 (BCF = 1553)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2091  hours   (87.12 days)
    Half-Life from Model Lake : 2.298E+004  hours   (957.3 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000515        0.0238       1000       
   Water     8.62            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 2.23e+003 hr

Click to predict properties on the Chemicalize site


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