ChemSpider 2D Image | (3beta,4alpha)-Cholest-5-ene-3,4-diol | C27H46O2

(3β,4α)-Cholest-5-ene-3,4-diol

  • Molecular FormulaC27H46O2
  • Average mass402.653 Da
  • Monoisotopic mass402.349792 Da
  • ChemSpider ID19990805

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,4α)-Cholest-5-en-3,4-diol [German] [ACD/IUPAC Name]
(3β,4α)-Cholest-5-ene-3,4-diol [ACD/IUPAC Name]
(3β,4α)-Cholest-5-ène-3,4-diol [French] [ACD/IUPAC Name]
Cholest-5-ene-3,4-diol, (3β,4α)- [ACD/Index Name]
(3S,4S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
(3S,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
34310-86-6 [RN]
4??-hydroxy cholesterol
4??-hydroxycholesterol
4?-Hydroxy Cholesterol
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 500.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±6.0 kJ/mol
    Flash Point: 206.7±19.2 °C
    Index of Refraction: 1.536
    Molar Refractivity: 121.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.80
    ACD/LogD (pH 5.5): 7.67
    ACD/BCF (pH 5.5): 397884.22
    ACD/KOC (pH 5.5): 354714.22
    ACD/LogD (pH 7.4): 7.67
    ACD/BCF (pH 7.4): 397884.22
    ACD/KOC (pH 7.4): 354714.22
    Polar Surface Area: 40 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 41.5±5.0 dyne/cm
    Molar Volume: 389.3±5.0 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) =  7.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-011  (Modified Grain method)
    Subcooled liquid VP: 5.67E-010 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):  0.0009406
       log Kow used: 7.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095137 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.915E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.61  (KowWin est)
  Log Kaw used:  -3.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5054
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2050  (months      )
   Biowin4 (Primary Survey Model) :   3.2188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2396
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8954
 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):  7.56E-008 Pa (5.67E-010 mm Hg)
  Log Koa (Koawin est  ): 11.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.7 
       Octanol/air (Koa) model:  0.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6518 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.233E+004
      Log Koc:  4.859 

 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 = 3.979 (BCF = 9524)
       log Kow used: 7.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      194.3  hours   (8.097 days)
    Half-Life from Model Lake :       2288  hours   (95.34 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0119          1.25         1000       
   Water     1.42            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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