ChemSpider 2D Image | 6-ketocholestanol | C27H46O2

6-ketocholestanol

  • Molecular FormulaC27H46O2
  • Average mass402.653 Da
  • Monoisotopic mass402.349792 Da
  • ChemSpider ID92150
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

6-ketocholestanol
(3β,5α)-3-Hydroxycholestan-6-on [German] [ACD/IUPAC Name]
(3β,5α)-3-Hydroxycholestan-6-one [ACD/IUPAC Name]
(3β,5α)-3-Hydroxycholestan-6-one [French] [ACD/IUPAC Name]
1175-06-0 [RN]
214-640-5 [EINECS]
2V12D4A742
3β-Hydroxy-5α-cholestan-6-one
5α-CHOLESTAN-3β-OL-6-ONE
5α-Cholestan-6-one, 3β-hydroxy-
More...

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

NSC 178278 [DBID]
ZINC05758800 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 501.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.7±6.0 kJ/mol
Flash Point: 212.4±18.0 °C
Index of Refraction: 1.510
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.97
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 58157.73
ACD/KOC (pH 5.5): 89554.50
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 58157.73
ACD/KOC (pH 7.4): 89554.50
Polar Surface Area: 37 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 402.6±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) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-011  (Modified Grain method)
    Subcooled liquid VP: 2.73E-009 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):  0.003916
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-008  atm-m3/mole
   Group Method:   3.54E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.726E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -5.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3535
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0226  (months      )
   Biowin4 (Primary Survey Model) :   3.0671  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2098
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4665
 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):  3.64E-007 Pa (2.73E-009 mm Hg)
  Log Koa (Koawin est  ): 13.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24 
       Octanol/air (Koa) model:  2.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4911 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.324E+005
      Log Koc:  5.122 

 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 = 4.154 (BCF = 1.427e+004)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.319E+005  hours   (1.383E+004 days)
    Half-Life from Model Lake : 3.621E+006  hours   (1.509E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0356          4.63         1000       
   Water     1.4             1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  66              1.3e+004     0          
     Persistence Time: 4.89e+003 hr




                    

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