ChemSpider 2D Image | OXOSITOSTENONE,6-(P) | C29H46O2

OXOSITOSTENONE,6-(P)

  • Molecular FormulaC29H46O2
  • Average mass426.674 Da
  • Monoisotopic mass426.349792 Da
  • ChemSpider ID4590249
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

23670-94-2 [RN]
57458-57-8 [RN]
OXOSITOSTENONE,6-(P)
Stigmast-4-en-3,6-dion [German] [ACD/IUPAC Name]
Stigmast-4-ene-3,6-dione [ACD/Index Name] [ACD/IUPAC Name]
Stigmast-4-ène-3,6-dione [French] [ACD/IUPAC Name]
stigmasta-4-ene-3,6-dione
[57458-57-8]
23671-20-7 [RN]
24R-ethylcholest-4-ene-3,6-dione
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 523.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 192.8±18.8 °C
Index of Refraction: 1.521
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.50
ACD/LogD (pH 5.5): 7.31
ACD/BCF (pH 5.5): 212675.19
ACD/KOC (pH 5.5): 226545.27
ACD/LogD (pH 7.4): 7.31
ACD/BCF (pH 7.4): 212675.19
ACD/KOC (pH 7.4): 226545.27
Polar Surface Area: 34 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 420.1±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) =  9.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.86E-007 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):  1.994e-005
       log Kow used: 9.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016942 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.39  (KowWin est)
  Log Kaw used:  -4.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1902
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7870  (months      )
   Biowin4 (Primary Survey Model) :   2.8808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0062
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2690
 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):  3.81E-005 Pa (2.86E-007 mm Hg)
  Log Koa (Koawin est  ): 14.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0787 
       Octanol/air (Koa) model:  44.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.74 
       Mackay model           :  0.863 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8149 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.906E+005
      Log Koc:  5.898 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.534 (BCF = 34.19)
       log Kow used: 9.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3623  hours   (151 days)
    Half-Life from Model Lake :  3.97E+004  hours   (1654 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0199          2.2          1000       
   Water     1.37            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.79e+003 hr




                    

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