ChemSpider 2D Image | 5beta-Cholane-3alpha,24-diol | C24H42O2

5β-Cholane-3α,24-diol

  • Molecular FormulaC24H42O2
  • Average mass362.589 Da
  • Monoisotopic mass362.318481 Da
  • ChemSpider ID4447151
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3α,5β)-Cholan-3,24-diol [German] [ACD/IUPAC Name]
(3α,5β)-Cholane-3,24-diol [ACD/IUPAC Name]
(3α,5β)-Cholane-3,24-diol [French] [ACD/IUPAC Name]
5β-Cholane-3α,24-diol
Cholane-3,24-diol, (3α,5β)- [ACD/Index Name]
(3??,5??)-cholane-3,24-diol

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

LMST04010316 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 474.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.1±6.0 kJ/mol
Flash Point: 202.0±15.8 °C
Index of Refraction: 1.523
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7516.45
ACD/KOC (pH 5.5): 20703.35
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7516.45
ACD/KOC (pH 7.4): 20703.35
Polar Surface Area: 40 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 353.8±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-011  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  0.01903
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   1.41E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.482E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5245
   Biowin2 (Non-Linear Model)     :   0.0339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4419
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7369
 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):  4.43E-007 Pa (3.32E-009 mm Hg)
  Log Koa (Koawin est  ): 10.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78 
       Octanol/air (Koa) model:  0.00558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9876 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.503E+004
      Log Koc:  4.177 

 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 = 4.202 (BCF = 1.591e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      444.4  hours   (18.51 days)
    Half-Life from Model Lake :       5007  hours   (208.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.0675          5.35         1000       
   Water     2.8             900          1000       
   Soil      34.3            1.8e+003     1000       
   Sediment  62.8            8.1e+003     0          
     Persistence Time: 2.92e+003 hr




                    

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