ChemSpider 2D Image | (8xi,9xi,14xi)-20-Oxopregna-3,5-diene-3,17,21-triyl triacetate | C27H36O7

(8ξ,9ξ,14ξ)-20-Oxopregna-3,5-diene-3,17,21-triyl triacetate

  • Molecular FormulaC27H36O7
  • Average mass472.570 Da
  • Monoisotopic mass472.246094 Da
  • ChemSpider ID17461541

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

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

(8ξ,9ξ,14ξ)-20-Oxopregna-3,5-dien-3,17,21-triyl-triacetat [German] [ACD/IUPAC Name]
(8ξ,9ξ,14ξ)-20-Oxopregna-3,5-diene-3,17,21-triyl triacetate [ACD/IUPAC Name]
Pregna-3,5-dien-20-one, 3,17,21-tris(acetyloxy)-, (8ξ,9ξ,14ξ)- [ACD/Index Name]
Triacétate de (8ξ,9ξ,14ξ)-20-oxoprégna-3,5-diène-3,17,21-triyle [French] [ACD/IUPAC 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: 583.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 247.6±30.2 °C
Index of Refraction: 1.547
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2247.73
ACD/KOC (pH 5.5): 8725.20
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2247.73
ACD/KOC (pH 7.4): 8725.20
Polar Surface Area: 96 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 390.5±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-010  (Modified Grain method)
    Subcooled liquid VP: 5.13E-008 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):  0.035
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -7.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5001
   Biowin2 (Non-Linear Model)     :   0.9485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9166  (months      )
   Biowin4 (Primary Survey Model) :   3.3703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8973
   Biowin6 (MITI Non-Linear Model):   0.5256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2836
 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):  6.84E-006 Pa (5.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.4211 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.365 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.683E+005
      Log Koc:  5.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.250E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.566  days   
  Kb Half-Life at pH 7:      35.657  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.345 (BCF = 2212)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+006  hours   (4.312E+004 days)
    Half-Life from Model Lake : 1.129E+007  hours   (4.704E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0074          0.427        1000       
   Water     6.98            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  36.3            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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