ChemSpider 2D Image | 17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl benzoate | C28H32O6

17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl benzoate

  • Molecular FormulaC28H32O6
  • Average mass464.550 Da
  • Monoisotopic mass464.219879 Da
  • ChemSpider ID17468318

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl benzoate [ACD/IUPAC Name]
17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 17-hydroxy-3,11,20-trioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Pregn-4-ene-3,11,20-trione, 21-(benzoyloxy)-17-hydroxy- [ACD/Index Name]
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
2-((8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl benzoate
313673-62-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 661.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.3±3.0 kJ/mol
    Flash Point: 220.8±25.0 °C
    Index of Refraction: 1.603
    Molar Refractivity: 123.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 194.68
    ACD/KOC (pH 5.5): 1514.61
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 194.68
    ACD/KOC (pH 7.4): 1514.59
    Polar Surface Area: 98 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 57.2±5.0 dyne/cm
    Molar Volume: 360.6±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-015  (Modified Grain method)
    Subcooled liquid VP: 6.71E-013 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):  3.297
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1121 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 :   1.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.505E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -12.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2973
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6310  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8844  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5028
   Biowin6 (MITI Non-Linear Model):   0.0849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3578
 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):  8.95E-011 Pa (6.71E-013 mm Hg)
  Log Koa (Koawin est  ): 15.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+004 
       Octanol/air (Koa) model:  1.85E+003 
   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 = 108.9313 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7240
      Log Koc:  3.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.071 (BCF = 117.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.782E+010  hours   (4.076E+009 days)
    Half-Life from Model Lake : 1.067E+012  hours   (4.447E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0146          2.15         1000       
   Water     6.26            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.9             3.89e+004    0          
     Persistence Time: 5.1e+003 hr

    Click to predict properties on the Chemicalize site


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