ChemSpider 2D Image | 6-Oxocholestan-3-yl acetate | C29H48O3

6-Oxocholestan-3-yl acetate

  • Molecular FormulaC29H48O3
  • Average mass444.690 Da
  • Monoisotopic mass444.360352 Da
  • ChemSpider ID467567

More details:






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

6-Oxocholestan-3-yl acetate [ACD/IUPAC Name]
6-Oxocholestan-3-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 6-oxocholestan-3-yle [French] [ACD/IUPAC Name]
Cholestan-6-one, 3-(acetyloxy)- [ACD/Index Name]
3α-Acetoxy-5α-cholestan-6-one
5α-Cholestan-6-one, 3α-hydroxy-, acetate
5α-Cholestan-6-one, 3β-hydroxy-, acetate
6-Oxocholestan-3-yl acetate, (3α,5α)-
Cholestan-6-one, 3-(acetyloxy)-, (3α,5α)-
Cholestan-6-one, 3-(acetyloxy)-, (3β,5α)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 513.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 214.6±25.4 °C
Index of Refraction: 1.511
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.79
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 205133.02
ACD/KOC (pH 5.5): 220765.25
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 205133.02
ACD/KOC (pH 7.4): 220765.25
Polar Surface Area: 43 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 433.5±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) =  8.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  9.147e-005
       log Kow used: 8.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-006  atm-m3/mole
   Group Method:   1.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.48  (KowWin est)
  Log Kaw used:  -3.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3490
   Biowin2 (Non-Linear Model)     :   0.0420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9099  (months      )
   Biowin4 (Primary Survey Model) :   3.1060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2677
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5070
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8167 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.184E+006
      Log Koc:  6.073 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.777 (BCF = 598.3)
       log Kow used: 8.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.083E+004  hours   (451.4 days)
    Half-Life from Model Lake : 1.183E+005  hours   (4931 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0389          5.15         1000       
   Water     1.35            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  66.3            1.3e+004     0          
     Persistence Time: 4.94e+003 hr




                    

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