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ChemSpider 2D Image | 20-Oxopregnane-3,21-diyl diacetate | C25H38O5

20-Oxopregnane-3,21-diyl diacetate

  • Molecular FormulaC25H38O5
  • Average mass418.566 Da
  • Monoisotopic mass418.271912 Da
  • ChemSpider ID244068

More details:






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

20-Oxopregnan-3,21-diyl-diacetat [German] [ACD/IUPAC Name]
20-Oxopregnane-3,21-diyl diacetate [ACD/IUPAC Name]
Diacétate de 20-oxoprégnane-3,21-diyle [French] [ACD/IUPAC Name]
Pregnan-20-one, 3,21-bis(acetyloxy)- [ACD/Index Name]
40129-02-0 [RN]
40378-58-3 [RN]

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

NSC126127 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 212.2±21.8 °C
Index of Refraction: 1.524
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3853.50
ACD/KOC (pH 5.5): 12833.61
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3853.50
ACD/KOC (pH 7.4): 12833.61
Polar Surface Area: 70 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 370.6±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
    Subcooled liquid VP: 9.63E-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):  0.121
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-008  atm-m3/mole
   Group Method:   6.89E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -6.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5356
   Biowin2 (Non-Linear Model)     :   0.7899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1079  (months      )
   Biowin4 (Primary Survey Model) :   3.3727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7106
   Biowin6 (MITI Non-Linear Model):   0.2359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0163
 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):  0.000128 Pa (9.63E-007 mm Hg)
  Log Koa (Koawin est  ): 11.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.0512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.804 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4484 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.907E+004
      Log Koc:  4.280 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.028E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.956  days   
  Kb Half-Life at pH 7:      39.562  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.166 (BCF = 1465)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.739E+004  hours   (4058 days)
    Half-Life from Model Lake : 1.063E+006  hours   (4.427E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0528          7.45         1000       
   Water     7.07            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  22.5            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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