ChemSpider 2D Image | Methyl 3-oxochol-4-en-24-oate | C25H38O3

Methyl 3-oxochol-4-en-24-oate

  • Molecular FormulaC25H38O3
  • Average mass386.567 Da
  • Monoisotopic mass386.282104 Da
  • ChemSpider ID9211654

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

3-Oxochol-4-én-24-oate de méthyle [French] [ACD/IUPAC Name]
3-Oxochol-4-en-24-oic acid methyl ester
Chol-4-en-24-oic acid, 3-oxo-, methyl ester [ACD/Index Name]
Methyl 3-oxochol-4-en-24-oate [ACD/IUPAC Name]
Methyl-3-oxochol-4-en-24-oat [German] [ACD/IUPAC Name]
1452-33-1 [RN]
3-oxo-chol-4-en-24-oic acid methyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 207.5±20.2 °C
Index of Refraction: 1.529
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7043.81
ACD/KOC (pH 5.5): 19762.97
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7043.81
ACD/KOC (pH 7.4): 19762.97
Polar Surface Area: 43 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 360.3±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-008  (Modified Grain method)
    Subcooled liquid VP: 9.14E-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):  0.02012
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036081 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 :   7.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.548E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -4.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3767
   Biowin2 (Non-Linear Model)     :   0.0911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0384  (months      )
   Biowin4 (Primary Survey Model) :   3.1899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4224
   Biowin6 (MITI Non-Linear Model):   0.0897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3604
 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):  0.000122 Pa (9.14E-007 mm Hg)
  Log Koa (Koawin est  ): 10.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.0124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.471 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0134 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 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): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.362E+005
      Log Koc:  5.134 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.047 (BCF = 1.115e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1617  hours   (67.36 days)
    Half-Life from Model Lake :  1.78E+004  hours   (741.7 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.0236          2.16         1000       
   Water     2.52            1.44e+003    1000       
   Soil      35.7            2.88e+003    1000       
   Sediment  61.7            1.3e+004     0          
     Persistence Time: 4.05e+003 hr

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