ChemSpider 2D Image | (4alpha,5alpha,8alpha)-4,14-Dimethyl-8,9-epoxycholestan-3-one | C29H48O2

(4α,5α,8α)-4,14-Dimethyl-8,9-epoxycholestan-3-one

  • Molecular FormulaC29H48O2
  • Average mass428.690 Da
  • Monoisotopic mass428.365417 Da
  • ChemSpider ID2035623

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(4α,5α,8α)-4,14-Dimethyl-8,9-epoxycholestan-3-on [German] [ACD/IUPAC Name]
(4α,5α,8α)-4,14-Dimethyl-8,9-epoxycholestan-3-one [ACD/IUPAC Name]
(4α,5α,8α)-4,14-Diméthyl-8,9-époxycholestan-3-one [French] [ACD/IUPAC Name]
Cholestan-3-one, 8,9-epoxy-4,14-dimethyl-, (4α,5α,8α)- [ACD/Index Name]
(4S,5S,8S,9S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)dodecahydro-1H-8,9-epoxycyclopenta[a]phenanthren-3(2H)-one
MFCD30176859

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 505.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 171.2±21.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 127.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.24
    ACD/LogD (pH 5.5): 7.28
    ACD/BCF (pH 5.5): 201009.22
    ACD/KOC (pH 5.5): 217579.45
    ACD/LogD (pH 7.4): 7.28
    ACD/BCF (pH 7.4): 201009.22
    ACD/KOC (pH 7.4): 217579.45
    Polar Surface Area: 30 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 38.8±5.0 dyne/cm
    Molar Volume: 417.3±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.78E-006 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):  0.0004986
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-006  atm-m3/mole
   Group Method:   4.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.095E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -3.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7167
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1600  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4301  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1390
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1367
 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):  0.000237 Pa (1.78E-006 mm Hg)
  Log Koa (Koawin est  ): 11.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.0906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.313 
       Mackay model           :  0.503 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6597 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.467E+005
      Log Koc:  5.811 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.040E+000  L/mol-sec
  Ka Half-Life at pH 7:      19.857  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.797 (BCF = 6266)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      335.1  hours   (13.96 days)
    Half-Life from Model Lake :       3830  hours   (159.6 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0213          5.75         1000       
   Water     0.751           4.32e+003    1000       
   Soil      40.8            8.64e+003    1000       
   Sediment  58.4            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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