ChemSpider 2D Image | 5,6-Epoxycholestan-3-ol | C27H46O2

5,6-Epoxycholestan-3-ol

  • Molecular FormulaC27H46O2
  • Average mass402.653 Da
  • Monoisotopic mass402.349792 Da
  • ChemSpider ID254177

More details:

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

1250-95-9 [RN]
215-007-6 [EINECS]
5,6-Epoxycholestan-3-ol [ACD/IUPAC Name]
5,6-Epoxycholestan-3-ol [German] [ACD/IUPAC Name]
5,6-Époxycholestan-3-ol [French] [ACD/IUPAC Name]
Cholestan-3-ol, 5,6-epoxy- [ACD/Index Name]
5,6-α-Epoxy-5-α-cholestan-3-β-ol
5,6-α-Epoxy-5-α-cholestan-3-β-ol
5,6β-Epoxycholesterol
5α,6α-Epoxycholestan-3β-ol
More...

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

C2648_SIGMA [DBID]
NSC 18176 [DBID]
NSC148940 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 497.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.2±6.0 kJ/mol
Flash Point: 200.9±15.5 °C
Index of Refraction: 1.533
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.07
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 112079.38
ACD/KOC (pH 5.5): 143228.27
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 112079.38
ACD/KOC (pH 7.4): 143228.27
Polar Surface Area: 33 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 386.5±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-010  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.005104
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-007  atm-m3/mole
   Group Method:   7.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.121E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -5.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1846
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8243  (months      )
   Biowin4 (Primary Survey Model) :   2.9262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1611
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6661
 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):  1.95E-006 Pa (1.46E-008 mm Hg)
  Log Koa (Koawin est  ): 12.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54 
       Octanol/air (Koa) model:  0.664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5641 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.349E+005
      Log Koc:  5.130 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.130E+000  L/mol-sec
  Ka Half-Life at pH 7:      37.669  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.339 (BCF = 2.183e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5936  hours   (247.3 days)
    Half-Life from Model Lake : 6.492E+004  hours   (2705 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0411          5.51         1000       
   Water     1.42            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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