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ChemSpider 2D Image | Methyl 3-[(methoxycarbonyl)oxy]-12-oxochola-7,14-dien-24-oate | C27H38O6

Methyl 3-[(methoxycarbonyl)oxy]-12-oxochola-7,14-dien-24-oate

  • Molecular FormulaC27H38O6
  • Average mass458.587 Da
  • Monoisotopic mass458.266846 Da
  • ChemSpider ID4206196

More details:

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

3-[(Méthoxycarbonyl)oxy]-12-oxochola-7,14-dién-24-oate de méthyle [French] [ACD/IUPAC Name]
Chola-7,14-dien-24-oic acid, 3-[(methoxycarbonyl)oxy]-12-oxo-, methyl ester [ACD/Index Name]
Methyl 3-[(methoxycarbonyl)oxy]-12-oxochola-7,14-dien-24-oate [ACD/IUPAC Name]
Methyl-3-[(methoxycarbonyl)oxy]-12-oxochola-7,14-dien-24-oat [German] [ACD/IUPAC Name]
methyl 4-[(5R)-5-(methoxycarbonyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0<2 ,7>.0<11,15>]heptadeca-9,11-dien-14-yl]pentanoate
methyl 4-[(5R)-5-(methoxycarbonyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-9,11-dien-14-yl]pentanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 248.1±30.2 °C
Index of Refraction: 1.540
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1832.18
ACD/KOC (pH 5.5): 7537.55
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1832.18
ACD/KOC (pH 7.4): 7537.55
Polar Surface Area: 79 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 394.6±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-008 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):  0.01398
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36057 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 :   9.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.597E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -6.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3424
   Biowin2 (Non-Linear Model)     :   0.0348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8792  (months      )
   Biowin4 (Primary Survey Model) :   3.0859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1752
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2735
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 12.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  0.416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.9273 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.849 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.531E+005
      Log Koc:  5.185 

 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 = 3.784 (BCF = 6084)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+005  hours   (5482 days)
    Half-Life from Model Lake : 1.435E+006  hours   (5.981E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.00149         0.108        1000       
   Water     3.72            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

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