Found 488 results

Search term: MF = 'C_{27}H_{44}O_{2}'

ChemSpider 2D Image | 24-oxocholesterol | C27H44O2

24-oxocholesterol

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID9211982
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β)-3-Hydroxycholest-5-en-24-on [German] [ACD/IUPAC Name]
(3β)-3-Hydroxycholest-5-en-24-one [ACD/IUPAC Name]
(3β)-3-Hydroxycholest-5-én-24-one [French] [ACD/IUPAC Name]
24-ketocholesterol
24-oxocholesterol
Cholest-5-en-24-one, 3-hydroxy-, (3β)- [ACD/Index Name]
17752-16-8 [RN]
6-(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)-2-methyl-heptan-3-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 508.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.7±6.0 kJ/mol
Flash Point: 215.3±15.2 °C
Index of Refraction: 1.531
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51485.75
ACD/KOC (pH 5.5): 82074.44
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51485.75
ACD/KOC (pH 7.4): 82074.44
Polar Surface Area: 37 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 388.3±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-011  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  0.01904
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.630E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -5.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3545
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0270  (months      )
   Biowin4 (Primary Survey Model) :   3.0700  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1601
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6055
 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):  5.57E-007 Pa (4.18E-009 mm Hg)
  Log Koa (Koawin est  ): 12.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38 
       Octanol/air (Koa) model:  0.461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2069 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.324E+005
      Log Koc:  5.122 

 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 = 4.450 (BCF = 2.821e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.837E+004  hours   (765.4 days)
    Half-Life from Model Lake : 2.006E+005  hours   (8357 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.0128          1.29         1000       
   Water     1.75            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.51e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement