ChemSpider 2D Image | 7alpha,12alpha,26-trihydroxy-5beta-cholestan-3-one | C27H46O4

7α,12α,26-trihydroxy-5β-cholestan-3-one

  • Molecular FormulaC27H46O4
  • Average mass434.652 Da
  • Monoisotopic mass434.339600 Da
  • ChemSpider ID169920

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(5β,7α,8ξ,12α)-7,12,26-Trihydroxycholestan-3-on [German] [ACD/IUPAC Name]
(5β,7α,8ξ,12α)-7,12,26-Trihydroxycholestan-3-one [ACD/IUPAC Name]
(5β,7α,8ξ,12α)-7,12,26-Trihydroxycholestan-3-one [French] [ACD/IUPAC Name]
7α,12α,26-trihydroxy-5β-cholestan-3-one
Cholestan-3-one, 7,12,26-trihydroxy-, (5β,7α,8ξ,12α)- [ACD/Index Name]
5624655 [Beilstein]
5β-cholestan-7α,12α,26-triol-3-one
7,12,26-Tohco
78094-12-9 [RN]
Cholestan-3-one, 7,12,26-trihydroxy-, (5β,7α,12α,25R)-

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

LMST04030100 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 571.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.4±6.0 kJ/mol
Flash Point: 313.2±26.6 °C
Index of Refraction: 1.535
Molar Refractivity: 123.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.37
ACD/KOC (pH 5.5): 1434.08
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.37
ACD/KOC (pH 7.4): 1434.08
Polar Surface Area: 78 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 397.1±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-015  (Modified Grain method)
    Subcooled liquid VP: 8.19E-013 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):  0.5037
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-011  atm-m3/mole
   Group Method:   6.00E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.518E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6558
   Biowin2 (Non-Linear Model)     :   0.0239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4786
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9359
 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):  1.09E-010 Pa (8.19E-013 mm Hg)
  Log Koa (Koawin est  ): 12.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+004 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8905 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.836 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    :  1.295E+004
      Log Koc:  4.112 

 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 = 2.517 (BCF = 328.6)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+007  hours   (6.187E+005 days)
    Half-Life from Model Lake :  1.62E+008  hours   (6.75E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.119           3.67         1000       
   Water     15.4            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  5.53            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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