ChemSpider 2D Image | Methyl 3-acetoxy-7-oxochol-5-en-24-oate | C27H40O5

Methyl 3-acetoxy-7-oxochol-5-en-24-oate

  • Molecular FormulaC27H40O5
  • Average mass444.603 Da
  • Monoisotopic mass444.287567 Da
  • ChemSpider ID2676119

More details:






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

3-Acétoxy-7-oxochol-5-én-24-oate de méthyle [French] [ACD/IUPAC Name]
Chol-5-en-24-oic acid, 3-(acetyloxy)-7-oxo-, methyl ester [ACD/Index Name]
Methyl 3-acetoxy-7-oxochol-5-en-24-oate [ACD/IUPAC Name]
Methyl-3-acetoxy-7-oxochol-5-en-24-oat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 224.6±28.2 °C
Index of Refraction: 1.530
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3423.24
ACD/KOC (pH 5.5): 11790.84
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3423.24
ACD/KOC (pH 7.4): 11790.84
Polar Surface Area: 70 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 396.0±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-007 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):  0.006243
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.552E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -7.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5232
   Biowin2 (Non-Linear Model)     :   0.7221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0503  (months      )
   Biowin4 (Primary Survey Model) :   3.3351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5866
   Biowin6 (MITI Non-Linear Model):   0.1309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1087
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 13.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  7.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2657 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.092E+004
      Log Koc:  4.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.290E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.183  days   
  Kb Half-Life at pH 7:       1.702  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.179 (BCF = 1.512e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.262E+005  hours   (3.026E+004 days)
    Half-Life from Model Lake : 7.922E+006  hours   (3.301E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.012           1.96         1000       
   Water     2.01            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 4.74e+003 hr




                    

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