ChemSpider 2D Image | 20-Oxopregn-5-ene-3,21-diyl diacetate | C25H36O5

20-Oxopregn-5-ene-3,21-diyl diacetate

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID277090

More details:






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

20-Oxopregn-5-en-3,21-diyl-diacetat [German] [ACD/IUPAC Name]
20-Oxopregn-5-ene-3,21-diyl diacetate [ACD/IUPAC Name]
Diacétate de 20-oxoprégn-5-ène-3,21-diyle [French] [ACD/IUPAC Name]
Pregn-5-en-20-one, 3,21-bis(acetyloxy)- [ACD/Index Name]
21-(Acetyloxy)-20-oxopregn-5-en-3-yl acetate-, (3β)-
21-Acetoxy-3-pregnenolone acetate
21-Acetoxypregnenolone acetate
3β,21-Diacetoxypregn-5-en-20-one
Pregn-5-en-20-one, 3,21-bis (acetyloxy)-, (3β)-
Pregn-5-en-20-one, 3,21-bis(acetyloxy)-, (3β)-

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

NSC226895 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 216.7±30.2 °C
Index of Refraction: 1.535
Molar Refractivity: 113.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4204.00
ACD/KOC (pH 5.5): 13658.75
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4204.00
ACD/KOC (pH 7.4): 13658.75
Polar Surface Area: 70 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 363.2±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 7.72E-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):  0.1474
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5366
   Biowin2 (Non-Linear Model)     :   0.7946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1123  (months      )
   Biowin4 (Primary Survey Model) :   3.3756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6906
   Biowin6 (MITI Non-Linear Model):   0.2323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0092
 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):  0.000103 Pa (7.72E-007 mm Hg)
  Log Koa (Koawin est  ): 11.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  0.0408 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.513 
       Mackay model           :  0.7 
       Octanol/air (Koa) model:  0.766 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7968 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.606 (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 :  2.060E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.894  days   
  Kb Half-Life at pH 7:      38.938  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.100 (BCF = 1259)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.336E+004  hours   (3890 days)
    Half-Life from Model Lake : 1.019E+006  hours   (4.244E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.0234          1.39         1000       
   Water     8.67            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  23.2            1.3e+004     0          
     Persistence Time: 2.33e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement