ChemSpider 2D Image | 3,19,20-Trioxopregn-4-en-21-yl acetate | C23H30O5

3,19,20-Trioxopregn-4-en-21-yl acetate

  • Molecular FormulaC23H30O5
  • Average mass386.481 Da
  • Monoisotopic mass386.209320 Da
  • ChemSpider ID123351
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

3,19,20-Trioxopregn-4-en-21-yl acetate [ACD/IUPAC Name]
3,19,20-Trioxopregn-4-en-21-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3,19,20-trioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Pregn-4-en-19-al, 21-(acetyloxy)-3,20-dioxo- [ACD/Index Name]
19-oxo-11-deoxycorticosterone acetate
19-Oxo-doca
88378-35-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 233.4±30.2 °C
Index of Refraction: 1.551
Molar Refractivity: 102.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.24
ACD/KOC (pH 5.5): 880.48
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.24
ACD/KOC (pH 7.4): 880.48
Polar Surface Area: 78 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 321.2±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  47.39
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.749E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -10.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6682
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0384  (months      )
   Biowin4 (Primary Survey Model) :   3.3644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9522
   Biowin6 (MITI Non-Linear Model):   0.7097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3307
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3036 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  499.5
      Log Koc:  2.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.008 (BCF = 10.18)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+009  hours   (6.319E+007 days)
    Half-Life from Model Lake : 1.654E+010  hours   (6.893E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       5.42e-005       1.67         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr




                    

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