ChemSpider 2D Image | 5b-Cholestane-3a,7a,12a,26-tetrol | C27H48O4

5b-Cholestane-3a,7a,12a,26-tetrol

  • Molecular FormulaC27H48O4
  • Average mass436.668 Da
  • Monoisotopic mass436.355255 Da
  • ChemSpider ID167758
  • defined stereocentres - 11 of 12 defined stereocentres


More details:






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

(3α,5β,7α,12α)-Cholestan-3,7,12,26-tetrol [German] [ACD/IUPAC Name]
(3α,5β,7α,12α)-Cholestane-3,7,12,26-tetrol [ACD/IUPAC Name]
(3α,5β,7α,12α)-Cholestane-3,7,12,26-tétrol [French] [ACD/IUPAC Name]
3a,7a,12a,26-Tetrahydroxy-5b-cholestane
5b-Cholestane-3a,7a,12a,26-tetrol
5β-cholestane-3α,7α,12α,26-tetrol
Cholestane-3,7,12,26-tetrol, (3α,5β,7α,12α)- [ACD/Index Name]
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,9,16-triol
(25R)-5-β-cholestane-3-α,7-α,12-α,26-tetraol
17-(7-HYDROXY-6-METHYL-HEPTAN-2-YL)-10,13-DIMETHYL-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,7,12-TRIOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C05446 [DBID]
CHEBI:17278 [DBID]
LMST04030014 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 572.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 240.4±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: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.78
ACD/KOC (pH 5.5): 1958.49
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.78
ACD/KOC (pH 7.4): 1958.49
Polar Surface Area: 81 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 397.6±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-015  (Modified Grain method)
    Subcooled liquid VP: 6.21E-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):  0.179
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.039 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:   1.73E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -6.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8067
   Biowin2 (Non-Linear Model)     :   0.1027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5284
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3718
 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):  8.28E-011 Pa (6.21E-013 mm Hg)
  Log Koa (Koawin est  ): 11.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+004 
       Octanol/air (Koa) model:  0.0373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5020 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.821 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    :  2.291E+005
      Log Koc:  5.360 

 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 = 2.910 (BCF = 813.7)
       log Kow used: 4.69 (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:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.107           3.64         1000       
   Water     13.2            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  15.2            8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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