ChemSpider 2D Image | Methyl (3-acetoxy-21-oxo-14,21-epoxypregnan-20-yl)acetate | C26H38O6

Methyl (3-acetoxy-21-oxo-14,21-epoxypregnan-20-yl)acetate

  • Molecular FormulaC26H38O6
  • Average mass446.576 Da
  • Monoisotopic mass446.266846 Da
  • ChemSpider ID370603

More details:






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

(3-Acétoxy-21-oxo-14,21-époxyprégnan-20-yl)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[3-(acetyloxy)-14,21-epoxy-21-oxopregnan-20-yl]-, methyl ester [ACD/Index Name]
Methyl (3-acetoxy-21-oxo-14,21-epoxypregnan-20-yl)acetate [ACD/IUPAC Name]
Methyl-(3-acetoxy-21-oxo-14,21-epoxypregnan-20-yl)acetat [German] [ACD/IUPAC Name]
Acetic acid, [3-(acetyloxy)-14,21-epoxy-21-oxopregnan-20-yl]-, methyl ester

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

AIDS126277 [DBID]
AIDS-126277 [DBID]
NSC103369 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 234.9±28.8 °C
Index of Refraction: 1.541
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 512.95
ACD/KOC (pH 5.5): 3030.23
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 512.95
ACD/KOC (pH 7.4): 3030.23
Polar Surface Area: 79 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 374.3±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-010  (Modified Grain method)
    Subcooled liquid VP: 4.4E-008 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):  0.02094
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083862 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-009  atm-m3/mole
   Group Method:   1.90E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -6.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5057
   Biowin2 (Non-Linear Model)     :   0.9767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9965  (months      )
   Biowin4 (Primary Survey Model) :   3.4300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9209
   Biowin6 (MITI Non-Linear Model):   0.5070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7868
 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):  5.87E-006 Pa (4.4E-008 mm Hg)
  Log Koa (Koawin est  ): 12.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3971 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.141E+006
      Log Koc:  6.057 

 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 = 3.694 (BCF = 4948)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.512E+008  hours   (2.713E+007 days)
    Half-Life from Model Lake : 7.104E+009  hours   (2.96E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00015         8.18         1000       
   Water     3.25            1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  40.8            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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