ChemSpider 2D Image | (3beta)-Cholest-5-en-3-yl hydroperoxide | C27H46O2

(3β)-Cholest-5-en-3-yl hydroperoxide

  • Molecular FormulaC27H46O2
  • Average mass402.653 Da
  • Monoisotopic mass402.349792 Da
  • ChemSpider ID141132
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β)-Cholest-5-en-3-yl hydroperoxide [ACD/IUPAC Name]
(3β)-Cholest-5-en-3-ylhydroperoxid [German] [ACD/IUPAC Name]
Hydroperoxide, (3β)-cholest-5-en-3-yl [ACD/Index Name]
Hydroperoxyde de (3β)-cholest-5-én-3-yle [French] [ACD/IUPAC Name]
2058-59-5 [RN]
CE-Ooh
Cholesteryl ester hydroperoxide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 500.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.6±6.0 kJ/mol
Flash Point: 256.5±21.8 °C
Index of Refraction: 1.525
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.75
ACD/LogD (pH 5.5): 9.73
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4709885.50
ACD/LogD (pH 7.4): 9.73
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4709859.50
Polar Surface Area: 29 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 39.0±5.0 dyne/cm
Molar Volume: 397.4±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) =  8.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-008  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  6.739e-005
       log Kow used: 8.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4092e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.95  (KowWin est)
  Log Kaw used:  -1.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1880
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8851  (months      )
   Biowin4 (Primary Survey Model) :   2.9599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0754
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3203
 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):  0.000109 Pa (8.16E-007 mm Hg)
  Log Koa (Koawin est  ): 10.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.499 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.503 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8314 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 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): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.05E+007
      Log Koc:  7.957 

 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 = 2.142 (BCF = 138.8)
       log Kow used: 8.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000423 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.825  hours
    Half-Life from Model Lake :      220.9  hours   (9.204 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       0.0128          1.32         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.72e+003 hr




                    

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