ChemSpider 2D Image | 5alpha-Cholest-8(9)-en-3beta-ol | C27H46O

5α-Cholest-8(9)-en-3β-ol

  • Molecular FormulaC27H46O
  • Average mass386.654 Da
  • Monoisotopic mass386.354858 Da
  • ChemSpider ID91952
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3β,5α)-Cholest-8-en-3-ol [ACD/IUPAC Name]
(3β,5α)-Cholest-8-en-3-ol [German] [ACD/IUPAC Name]
(3β,5α)-Cholest-8-én-3-ol [French] [ACD/IUPAC Name]
5α-Cholest-8(9)-en-3β-ol
Cholest-8-en-3-ol, (3β,5α)- [ACD/Index Name]
(3β,5α)Cholestenol
δ(8)-Cholestenol
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-1(10)-en-5-ol
(5α)-cholest-8-en-3β-ol
26303-90-2 [RN]
More...

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

C03845 [DBID]
CHEBI:16608 [DBID]
LMST01010096 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 480.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.8±6.0 kJ/mol
Flash Point: 209.1±20.7 °C
Index of Refraction: 1.525
Molar Refractivity: 119.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.80
ACD/LogD (pH 5.5): 8.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1192387.63
ACD/LogD (pH 7.4): 8.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1192387.63
Polar Surface Area: 20 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 390.7±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) =  9.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  8.328e-005
       log Kow used: 9.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.598E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.55  (KowWin est)
  Log Kaw used:  -2.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3543
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0804  (months      )
   Biowin4 (Primary Survey Model) :   3.1124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1345
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2735
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 11.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.7799 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417E+006
      Log Koc:  6.151 

 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 = 1.313 (BCF = 20.56)
       log Kow used: 9.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000197 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.851  hours
    Half-Life from Model Lake :      250.5  hours   (10.44 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       0.00428         0.429        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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