ChemSpider 2D Image | 11,21,21-Trihydroxy-3,20-dioxopregna-1,4-dien-17-yl benzoate | C28H32O7

11,21,21-Trihydroxy-3,20-dioxopregna-1,4-dien-17-yl benzoate

  • Molecular FormulaC28H32O7
  • Average mass480.549 Da
  • Monoisotopic mass480.214813 Da
  • ChemSpider ID115993

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

11,21,21-Trihydroxy-3,20-dioxopregna-1,4-dien-17-yl benzoate [ACD/IUPAC Name]
11,21,21-Trihydroxy-3,20-dioxopregna-1,4-dien-17-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 11,21,21-trihydroxy-3,20-dioxoprégna-1,4-dién-17-yle [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 17-(benzoyloxy)-11,21,21-trihydroxy- [ACD/Index Name]
130399-79-0 [RN]
17-Benzoyloxy-11-hydroxy-3,20-dioxo-1,4-pregnadien-21-al hemiacetal
17α-Benzoyloxy-11β-hydroxy-3,20-dioxo-1,4-pregnadien-21-al hemiacetal
BHDPA

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

Density: 1.4±0.1 g/cm3
Boiling Point: 655.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 217.2±25.0 °C
Index of Refraction: 1.637
Molar Refractivity: 126.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.95
ACD/KOC (pH 5.5): 905.91
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.91
ACD/KOC (pH 7.4): 905.58
Polar Surface Area: 121 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 352.8±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-018  (Modified Grain method)
    Subcooled liquid VP: 1.51E-015 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):  0.8717
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.288 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 :   2.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.241E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -12.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7591
   Biowin2 (Non-Linear Model)     :   0.3410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0980  (months      )
   Biowin4 (Primary Survey Model) :   3.2718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7062
   Biowin6 (MITI Non-Linear Model):   0.1499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6270
 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):  2.01E-013 Pa (1.51E-015 mm Hg)
  Log Koa (Koawin est  ): 15.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+007 
       Octanol/air (Koa) model:  1.03E+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 =  89.6007 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 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    :  372.3
      Log Koc:  2.571 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.983E-002  L/mol-sec
  Kb Half-Life at pH 8:     268.895  days   
  Kb Half-Life at pH 7:       7.362  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.390 (BCF = 24.55)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.054E+010  hours   (2.523E+009 days)
    Half-Life from Model Lake : 6.605E+011  hours   (2.752E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0616          2.52         1000       
   Water     13.6            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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