ChemSpider 2D Image | 3-Hydroxy-20,24-epoxychol-5-en-24-one | C24H36O3

3-Hydroxy-20,24-epoxychol-5-en-24-one

  • Molecular FormulaC24H36O3
  • Average mass372.541 Da
  • Monoisotopic mass372.266449 Da
  • ChemSpider ID205804

More details:

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

3-Hydroxy-20,24-epoxychol-5-en-24-on [German] [ACD/IUPAC Name]
3-Hydroxy-20,24-epoxychol-5-en-24-one [ACD/IUPAC Name]
3-Hydroxy-20,24-époxychol-5-én-24-one [French] [ACD/IUPAC Name]
Chol-5-en-24-one, 20,24-epoxy-3-hydroxy- [ACD/Index Name]
16506-23-3 [RN]
20129-49-1 [RN]
Dihydrofuran-2-one, 5-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-methyl-

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

MLS000586204 [DBID]
NSC37632 [DBID]
SMR000204567 [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: 521.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 205.9±22.9 °C
Index of Refraction: 1.563
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2899.17
ACD/KOC (pH 5.5): 10468.64
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2899.17
ACD/KOC (pH 7.4): 10468.64
Polar Surface Area: 47 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 326.2±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 8.23E-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):  1.446
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.000E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -5.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3513
   Biowin2 (Non-Linear Model)     :   0.0950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0397  (months      )
   Biowin4 (Primary Survey Model) :   3.2083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5784
   Biowin6 (MITI Non-Linear Model):   0.1446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1771
 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):  1.1E-007 Pa (8.23E-010 mm Hg)
  Log Koa (Koawin est  ): 10.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.3 
       Octanol/air (Koa) model:  0.0069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5463 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 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    :  3.808E+004
      Log Koc:  4.581 

 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 = 2.911 (BCF = 814.5)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.653E+004  hours   (1105 days)
    Half-Life from Model Lake : 2.896E+005  hours   (1.207E+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       0.0305          1.35         1000       
   Water     10.6            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  16.2            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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