ChemSpider 2D Image | 3-Hydroxy-15-oxochol-8(14)-en-24-oic acid | C24H36O4

3-Hydroxy-15-oxochol-8(14)-en-24-oic acid

  • Molecular FormulaC24H36O4
  • Average mass388.540 Da
  • Monoisotopic mass388.261353 Da
  • ChemSpider ID116566
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

3-Hydroxy-15-oxochol-8(14)-en-24-oic acid [ACD/IUPAC Name]
3-Hydroxy-15-oxochol-8(14)-en-24-säure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-15-oxochol-8(14)-én-24-oïque [French] [ACD/IUPAC Name]
Chol-8(14)-en-24-oic acid, 3-hydroxy-15-oxo- [ACD/Index Name]
136320-56-4 [RN]
3-hydroxy-15-keto-chol-8(14)-en-24-oic acid
3-Hydroxy-15-oxo-chol-8(14)-en-24-oic acid
3β-Hydroxy-15-keto-5α-chol-8(14)-en-24-oic acid
Hkd8(14)C24A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 565.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.5±6.0 kJ/mol
Flash Point: 309.6±26.6 °C
Index of Refraction: 1.561
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 111.16
ACD/KOC (pH 5.5): 581.72
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 9.23
Polar Surface Area: 75 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 332.6±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-013  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  4.405
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.219 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.867E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -11.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4330
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4085
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0596
 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):  1.16E-008 Pa (8.68E-011 mm Hg)
  Log Koa (Koawin est  ): 15.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  259 
       Octanol/air (Koa) model:  1.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6936 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1273
      Log Koc:  3.105 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+010  hours   (4.999E+008 days)
    Half-Life from Model Lake : 1.309E+011  hours   (5.453E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.008           1.23         1000       
   Water     11              900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  7.67            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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