ChemSpider 2D Image | Methyl 3,6-dihydroxy-4,4,14-trimethyl-11-oxochola-5,8-dien-24-oate | C28H42O5

Methyl 3,6-dihydroxy-4,4,14-trimethyl-11-oxochola-5,8-dien-24-oate

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID278495

More details:






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

3,6-Dihydroxy-4,4,14-triméthyl-11-oxochola-5,8-dién-24-oate de méthyle [French] [ACD/IUPAC Name]
Chola-5,8-dien-24-oic acid, 3,6-dihydroxy-4,4,14-trimethyl-11-oxo-, methyl ester [ACD/Index Name]
Methyl 3,6-dihydroxy-4,4,14-trimethyl-11-oxochola-5,8-dien-24-oate [ACD/IUPAC Name]
Methyl-3,6-dihydroxy-4,4,14-trimethyl-11-oxochola-5,8-dien-24-oat [German] [ACD/IUPAC Name]

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

NSC234693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.6±6.0 kJ/mol
Flash Point: 184.6±23.6 °C
Index of Refraction: 1.557
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3403.78
ACD/KOC (pH 5.5): 11742.82
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3403.42
ACD/KOC (pH 7.4): 11741.57
Polar Surface Area: 84 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 395.7±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.78E-015  (Modified Grain method)
    Subcooled liquid VP: 1.31E-012 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):  0.005384
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.599E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -9.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2919
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7748  (months      )
   Biowin4 (Primary Survey Model) :   3.0379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5962
   Biowin6 (MITI Non-Linear Model):   0.1449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7674
 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):  1.75E-010 Pa (1.31E-012 mm Hg)
  Log Koa (Koawin est  ): 15.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+004 
       Octanol/air (Koa) model:  2.25E+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 = 234.2189 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 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    :  1347
      Log Koc:  3.129 

 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 = 4.617 (BCF = 4.144e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.778E+007  hours   (2.408E+006 days)
    Half-Life from Model Lake : 6.303E+008  hours   (2.626E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.00997         1            1000       
   Water     1.61            1.44e+003    1000       
   Soil      31.3            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.58e+003 hr




                    

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