ChemSpider 2D Image | 5alpha-Cholestane-3beta,7alpha,12alpha,26,27-pentol | C27H48O5

5α-Cholestane-3β,7α,12α,26,27-pentol

  • Molecular FormulaC27H48O5
  • Average mass452.667 Da
  • Monoisotopic mass452.350189 Da
  • ChemSpider ID4447276
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3β,5α,7α,12α)-Cholestan-3,7,12,26,27-pentol [German] [ACD/IUPAC Name]
(3β,5α,7α,12α)-Cholestane-3,7,12,26,27-pentol [ACD/IUPAC Name]
(3β,5α,7α,12α)-Cholestane-3,7,12,26,27-pentol [French] [ACD/IUPAC Name]
5α-Cholestane-3β,7α,12α,26,27-pentol
Cholestane-3,7,12,26,27-pentol, (3β,5α,7α,12α)- [ACD/Index Name]

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

LMST04030009 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 626.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.3±6.0 kJ/mol
Flash Point: 265.8±26.1 °C
Index of Refraction: 1.554
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.19
ACD/KOC (pH 5.5): 574.03
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.19
ACD/KOC (pH 7.4): 574.03
Polar Surface Area: 101 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 395.1±3.0 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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-017  (Modified Grain method)
    Subcooled liquid VP: 2.14E-014 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):  2.529
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1184.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-010  atm-m3/mole
   Group Method:   1.99E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -7.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.2181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6910
   Biowin6 (MITI Non-Linear Model):   0.1093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1335
 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):  2.85E-012 Pa (2.14E-014 mm Hg)
  Log Koa (Koawin est  ): 11.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+006 
       Octanol/air (Koa) model:  0.0346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1707 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.428E+005
      Log Koc:  5.646 

 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 = 1.783 (BCF = 60.61)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.325E+006  hours   (1.802E+005 days)
    Half-Life from Model Lake : 4.719E+007  hours   (1.966E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.121           3.42         1000       
   Water     17.5            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.657           8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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