ChemSpider 2D Image | Methyl (2R,4S,6R,12S)-12-isopropenyl-4-methyl-8-oxo-3,7,17-trioxatetracyclo[12.2.1.1~6,9~.0~2,4~]octadeca-1(16),9(18),14-triene-15-carboxylate | C21H24O6

Methyl (2R,4S,6R,12S)-12-isopropenyl-4-methyl-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carboxylate

  • Molecular FormulaC21H24O6
  • Average mass372.412 Da
  • Monoisotopic mass372.157288 Da
  • ChemSpider ID10182662
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2R,4S,6R,12S)-12-Isopropényl-4-méthyl-8-oxo-3,7,17-trioxatétracyclo[12.2.1.16,9.02,4]octadéca-1(16),9(18),14-triène-15-carboxylate de méthyle [French] [ACD/IUPAC Name]
3,7,17-Trioxatetracyclo[12.2.1.16,9.02,4]octadeca-9(18),14,16-triene-15-carboxylic acid, 4-methyl-12-(1-methylethenyl)-8-oxo-, methyl ester, (2R,4S,6R,12S)- [ACD/Index Name]
Methyl (2R,4S,6R,12S)-12-isopropenyl-4-methyl-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carboxylate [ACD/IUPAC Name]
Methyl-(2R,4S,6R,12S)-12-isopropenyl-4-methyl-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-15-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.4±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.57
ACD/KOC (pH 5.5): 957.43
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.57
ACD/KOC (pH 7.4): 957.43
Polar Surface Area: 78 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 295.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  3.317
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7473 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.077E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -7.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4420
   Biowin2 (Non-Linear Model)     :   0.7865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4074
   Biowin6 (MITI Non-Linear Model):   0.1007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3362
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 11.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4744 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3537
      Log Koc:  3.549 

 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 = 2.127 (BCF = 133.9)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.28E+006  hours   (1.783E+005 days)
    Half-Life from Model Lake : 4.669E+007  hours   (1.945E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0125          1.27         1000       
   Water     12.8            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  1.39            8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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