ChemSpider 2D Image | (6alpha,11beta)-11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-cyclopentylpropanoate | C30H42O6

(6α,11β)-11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-cyclopentylpropanoate

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID96665
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(6α,11β)-11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-cyclopentylpropanoate [ACD/IUPAC Name]
(6α,11β)-11,17-Dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl-3-cyclopentylpropanoat [German] [ACD/IUPAC Name]
222-591-6 [EINECS]
3545-59-3 [RN]
3-Cyclopentylpropanoate de (6α,11β)-11,17-dihydroxy-6-méthyl-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
Cyclopentanepropanoic acid, (6α,11β)-11,17-dihydroxy-6-methyl-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
11β,17,21-TRIHYDROXY-6A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-(3-CYCLOPENTYLPROPIONATE)
11β,17,21-trihydroxy-6α-methylpregna-1,4-diene-3,20-dione 21-(3-cyclopentylpropionate)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 650.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 208.8±25.0 °C
Index of Refraction: 1.578
Molar Refractivity: 135.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3000.64
ACD/KOC (pH 5.5): 10729.62
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3000.60
ACD/KOC (pH 7.4): 10729.49
Polar Surface Area: 101 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 407.8±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-016  (Modified Grain method)
    Subcooled liquid VP: 5.81E-014 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):  0.02091
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019663 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 :   9.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.460E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -9.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3049
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7160  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9819  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5723
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7505
 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):  7.75E-012 Pa (5.81E-014 mm Hg)
  Log Koa (Koawin est  ): 14.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+005 
       Octanol/air (Koa) model:  134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0820 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.603 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    :  654.2
      Log Koc:  2.816 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.744  days   
  Kb Half-Life at pH 7:      77.443  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.396 (BCF = 2491)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+008  hours   (5.814E+006 days)
    Half-Life from Model Lake : 1.522E+009  hours   (6.342E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.0167          2.78         1000       
   Water     3.22            4.32e+003    1000       
   Soil      65.8            8.64e+003    1000       
   Sediment  31              3.89e+004    0          
     Persistence Time: 6.89e+003 hr




                    

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