ChemSpider 2D Image | 11-Hydroxy-3,20-dioxopregna-1,4-dien-17-yl propionate | C24H32O5

11-Hydroxy-3,20-dioxopregna-1,4-dien-17-yl propionate

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID2884

More details:

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

11-Hydroxy-3,20-dioxopregna-1,4-dien-17-yl propionate [ACD/IUPAC Name]
11-Hydroxy-3,20-dioxopregna-1,4-dien-17-ylpropionat [German] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 11-hydroxy-17-(1-oxopropoxy)- [ACD/Index Name]
Propionate de 11-hydroxy-3,20-dioxoprégna-1,4-dién-17-yle [French] [ACD/IUPAC Name]
11-HYDROXY-3,20-DIOXOPREGNA-1,4-DIEN-17-YL PROPANOATE
11β,17-Dihydroxypregna-1,4-diene-3,20-dione 17-propionate
20852-44-2 [RN]
Deprodone propionate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.1±6.0 kJ/mol
Flash Point: 180.9±23.6 °C
Index of Refraction: 1.566
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.69
ACD/KOC (pH 5.5): 841.78
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.69
ACD/KOC (pH 7.4): 841.78
Polar Surface Area: 81 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 331.4±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-012  (Modified Grain method)
    Subcooled liquid VP: 4.07E-010 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):  86.5
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.888E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -11.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3516
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9329  (months      )
   Biowin4 (Primary Survey Model) :   3.1235  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6818
   Biowin6 (MITI Non-Linear Model):   0.1877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6009
 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):  5.43E-008 Pa (4.07E-010 mm Hg)
  Log Koa (Koawin est  ): 14.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.3 
       Octanol/air (Koa) model:  61.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2783 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.826 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.4
      Log Koc:  2.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.059E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.536  days   
  Kb Half-Life at pH 7:       2.725  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.154 (BCF = 14.24)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.706E+010  hours   (1.961E+009 days)
    Half-Life from Model Lake : 5.134E+011  hours   (2.139E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00044         3.11         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.115           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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