ChemSpider 2D Image | Cholestane-3,7,12,25-tetrol | C27H48O4

Cholestane-3,7,12,25-tetrol

  • Molecular FormulaC27H48O4
  • Average mass436.668 Da
  • Monoisotopic mass436.355255 Da
  • ChemSpider ID2722972

More details:






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

17-(6-Hydroxy-6-methyl-2-heptanyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3,7,12-triol
17-(6-Hydroxy-6-methyl-2-heptanyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
17-(6-Hydroxy-6-méthyl-2-heptanyl)-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrène-3,7,12-triol
Cholestan-3,7,12,25-tetrol [German] [ACD/IUPAC Name]
Cholestane-3,7,12,25-tetrol [ACD/Index Name] [ACD/IUPAC Name]
Cholestane-3,7,12,25-tétrol [French] [ACD/IUPAC Name]
14-(6-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,9,16-triol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 568.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 238.3±24.7 °C
Index of Refraction: 1.542
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 286.94
ACD/KOC (pH 5.5): 1999.38
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.94
ACD/KOC (pH 7.4): 1999.38
Polar Surface Area: 81 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 397.3±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-014  (Modified Grain method)
    Subcooled liquid VP: 1.79E-012 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):  0.1927
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-009  atm-m3/mole
   Group Method:   1.54E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.608E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -6.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4641
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0777  (months      )
   Biowin4 (Primary Survey Model) :   3.1457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4366
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7785
 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):  2.39E-010 Pa (1.79E-012 mm Hg)
  Log Koa (Koawin est  ): 11.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+004 
       Octanol/air (Koa) model:  0.034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3649 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.905 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    :  1.693E+005
      Log Koc:  5.229 

 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 = 2.882 (BCF = 761.2)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.555E+005  hours   (6478 days)
    Half-Life from Model Lake : 1.696E+006  hours   (7.067E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0728          3.81         1000       
   Water     10.4            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 2.06e+003 hr




                    

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