ChemSpider 2D Image | 17-Hydroxy-3,11,20-trioxopregnane-4,21-diyl diacetate | C25H34O8

17-Hydroxy-3,11,20-trioxopregnane-4,21-diyl diacetate

  • Molecular FormulaC25H34O8
  • Average mass462.533 Da
  • Monoisotopic mass462.225372 Da
  • ChemSpider ID224303

More details:

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

17-Hydroxy-3,11,20-trioxopregnan-4,21-diyl-diacetat [German] [ACD/IUPAC Name]
17-Hydroxy-3,11,20-trioxopregnane-4,21-diyl diacetate [ACD/IUPAC Name]
Diacétate de 17-hydroxy-3,11,20-trioxoprégnane-4,21-diyle [French] [ACD/IUPAC Name]
Pregnane-3,11,20-trione, 4,21-bis(acetyloxy)-17-hydroxy- [ACD/Index Name]

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

NSC81580 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 196.9±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 115.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.32
ACD/KOC (pH 5.5): 341.70
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.32
ACD/KOC (pH 7.4): 341.70
Polar Surface Area: 124 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 361.3±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 1.97E-011 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):  94.46
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.505E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -13.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3444
   Biowin2 (Non-Linear Model)     :   0.1269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7536  (months      )
   Biowin4 (Primary Survey Model) :   3.1113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8310
   Biowin6 (MITI Non-Linear Model):   0.3269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9337
 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-009 Pa (1.97E-011 mm Hg)
  Log Koa (Koawin est  ): 15.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  247 
   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 =  44.7496 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  141.7
      Log Koc:  2.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.088E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.841  days   
  Kb Half-Life at pH 7:      38.412  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.768 (BCF = 5.867)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.36E+011  hours   (2.65E+010 days)
    Half-Life from Model Lake : 6.938E+012  hours   (2.891E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.00101         5.74         1000       
   Water     25.2            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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