ChemSpider 2D Image | 5beta-cholane-3alpha,7beta,24-triol | C24H42O3

5β-cholane-3α,7β,24-triol

  • Molecular FormulaC24H42O3
  • Average mass378.589 Da
  • Monoisotopic mass378.313385 Da
  • ChemSpider ID4447149

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,7β)-Cholan-3,7,24-triol [German] [ACD/IUPAC Name]
(3α,5β,7β)-Cholane-3,7,24-triol [ACD/IUPAC Name]
(3α,5β,7β)-Cholane-3,7,24-triol [French] [ACD/IUPAC Name]
5β-cholane-3α,7β,24-triol
Cholane-3,7,24-triol, (3α,5β,7β)- [ACD/Index Name]
(3??,5??,7??)-cholane-3,7,24-triol
(3R,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-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-diol
(3α,5β,7β)-cholane-3,7,24-triol
130593-75-8 [RN]

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

LMST04010313 [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: 509.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±6.0 kJ/mol
    Flash Point: 219.3±17.8 °C
    Index of Refraction: 1.538
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 425.63
    ACD/KOC (pH 5.5): 2651.32
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 425.63
    ACD/KOC (pH 7.4): 2651.32
    Polar Surface Area: 61 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 350.7±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-012  (Modified Grain method)
    Subcooled liquid VP: 8.21E-011 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):  0.3129
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-008  atm-m3/mole
   Group Method:   2.68E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -5.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6756
   Biowin2 (Non-Linear Model)     :   0.0787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4182  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5482
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4446
 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-008 Pa (8.21E-011 mm Hg)
  Log Koa (Koawin est  ): 10.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  0.00442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9871 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.252 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    :  2.485E+004
      Log Koc:  4.395 

 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 = 3.017 (BCF = 1040)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.238E+004  hours   (516 days)
    Half-Life from Model Lake : 1.353E+005  hours   (5636 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.12            4.5          1000       
   Water     12.2            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  19.2            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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