ChemSpider 2D Image | 11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate | C27H38O6

11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate

  • Molecular FormulaC27H38O6
  • Average mass458.587 Da
  • Monoisotopic mass458.266846 Da
  • ChemSpider ID16739485

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate [ACD/IUPAC Name]
11,17-Dihydroxy-3,20-dioxopregna-1,4-dien-21-yl-3,3-dimethylbutanoat [German] [ACD/IUPAC Name]
21-(3,3-Dimethyl-1-oxobutoxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione
3,3-Diméthylbutanoate de 11,17-dihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3,3-dimethyl-, 11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 197.7±25.0 °C
Index of Refraction: 1.569
Molar Refractivity: 123.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 535.30
ACD/KOC (pH 5.5): 3124.17
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 535.30
ACD/KOC (pH 7.4): 3124.13
Polar Surface Area: 101 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 377.5±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.97E-012 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):  0.5095
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42068 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 :   9.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -9.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1401
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5925  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6265
   Biowin6 (MITI Non-Linear Model):   0.0916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9887
 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):  2.63E-010 Pa (1.97E-012 mm Hg)
  Log Koa (Koawin est  ): 13.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  6.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8383 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.787 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    :  73.84
      Log Koc:  1.868 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.323E-002  L/mol-sec
  Kb Half-Life at pH 8:     126.877  days   
  Kb Half-Life at pH 7:       3.474  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.376 (BCF = 237.7)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+008  hours   (5.747E+006 days)
    Half-Life from Model Lake : 1.505E+009  hours   (6.27E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0257          3.05         1000       
   Water     6.11            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  2.55            3.89e+004    0          
     Persistence Time: 4.85e+003 hr

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