ChemSpider 2D Image | (3beta,8xi,9xi,14xi,17alpha,20S)-Cholest-5-en-3-ol | C27H46O

(3β,8ξ,9ξ,14ξ,17α,20S)-Cholest-5-en-3-ol

  • Molecular FormulaC27H46O
  • Average mass386.654 Da
  • Monoisotopic mass386.354858 Da
  • ChemSpider ID5142818
  • defined stereocentres - 4 of 8 defined stereocentres


More details:






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

(3β,8ξ,9ξ,14ξ,17α,20S)-Cholest-5-en-3-ol [ACD/IUPAC Name]
(3β,8ξ,9ξ,14ξ,17α,20S)-Cholest-5-en-3-ol [German] [ACD/IUPAC Name]
(3β,8ξ,9ξ,14ξ,17α,20S)-Cholest-5-én-3-ol [French] [ACD/IUPAC Name]
Cholest-5-en-3-ol, (3β,8ξ,9ξ,14ξ,17α,20S)- [ACD/Index Name]
Pharmakon1600-01500847

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

KBio2_001651 [DBID]
KBio2_004219 [DBID]
KBio2_006787 [DBID]
KBio3_001734 [DBID]
KBioGR_002461 [DBID]
KBioSS_001651 [DBID]
SDCCGMLS-0066732.P001 [DBID]
SPBio_000428 [DBID]
Spectrum_001171 [DBID]
Spectrum2_000584 [DBID]
More...
  • Miscellaneous
    • Drug Status:

      undetermined activity Microsource [01500847]
      USAN, NF Microsource [01500847]
    • Compound Source:

      common animal sterol Microsource [01500847]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 480.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.9±6.0 kJ/mol
Flash Point: 209.3±12.4 °C
Index of Refraction: 1.525
Molar Refractivity: 120.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.85
ACD/LogD (pH 5.5): 8.10
ACD/BCF (pH 5.5): 838380.06
ACD/KOC (pH 5.5): 604739.75
ACD/LogD (pH 7.4): 8.10
ACD/BCF (pH 7.4): 838380.06
ACD/KOC (pH 7.4): 604739.75
Polar Surface Area: 20 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 391.4±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) =  8.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-007  (Modified Grain method)
    MP  (exp database):  141.5 deg C
    BP  (exp database):  360 deg C
    Subcooled liquid VP: 2.69E-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):  0.0004127
       log Kow used: 8.74 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.095 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036073 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  -2.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.906
      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)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1876
 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):  0.000359 Pa (2.69E-006 mm Hg)
  Log Koa (Koawin est  ): 10.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00836 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.232 
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.3090 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 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): 0.316 (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 = 2.428 (BCF = 268)
       log Kow used: 8.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000167 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.901  hours
    Half-Life from Model Lake :        262  hours   (10.92 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       0.0129          1.29         1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form