ChemSpider 2D Image | (8xi,9xi,14xi,16alpha)-17-Hydroperoxy-16-methyl-20-oxopregn-5-ene-3,21-diyl diacetate | C26H38O7

(8ξ,9ξ,14ξ,16α)-17-Hydroperoxy-16-methyl-20-oxopregn-5-ene-3,21-diyl diacetate

  • Molecular FormulaC26H38O7
  • Average mass462.576 Da
  • Monoisotopic mass462.261749 Da
  • ChemSpider ID17460703

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(8ξ,9ξ,14ξ,16α)-17-Hydroperoxy-16-methyl-20-oxopregn-5-en-3,21-diyl-diacetat [German] [ACD/IUPAC Name]
(8ξ,9ξ,14ξ,16α)-17-Hydroperoxy-16-methyl-20-oxopregn-5-ene-3,21-diyl diacetate [ACD/IUPAC Name]
Diacétate de (8ξ,9ξ,14ξ,16α)-17-hydroperoxy-16-méthyl-20-oxoprégn-5-ène-3,21-diyle [French] [ACD/IUPAC Name]
Pregn-5-en-20-one, 3,21-bis(acetyloxy)-17-hydroperoxy-16-methyl-, (8ξ,9ξ,14ξ,16α)- [ACD/Index 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: 566.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.7±6.0 kJ/mol
Flash Point: 182.5±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15694.07
ACD/KOC (pH 5.5): 35066.68
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15692.63
ACD/KOC (pH 7.4): 35063.49
Polar Surface Area: 99 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 382.9±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-010  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  0.4237
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.082E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3307
   Biowin2 (Non-Linear Model)     :   0.2643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7985  (months      )
   Biowin4 (Primary Survey Model) :   3.1557  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6020
   Biowin6 (MITI Non-Linear Model):   0.0877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3030
 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):  5.73E-006 Pa (4.3E-008 mm Hg)
  Log Koa (Koawin est  ): 13.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.523 
       Octanol/air (Koa) model:  6.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6438 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.877E+004
      Log Koc:  4.995 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.060E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.894  days   
  Kb Half-Life at pH 7:      38.938  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.426 (BCF = 266.4)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+008  hours   (4.727E+006 days)
    Half-Life from Model Lake : 1.238E+009  hours   (5.157E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00144         1.35         1000       
   Water     8.6             1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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