ChemSpider 2D Image | Methyl (1S,5R,8S,9S,10R,11R)-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-2-ene-9-carboxylate | C20H24O4

Methyl (1S,5R,8S,9S,10R,11R)-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylate

  • Molecular FormulaC20H24O4
  • Average mass328.402 Da
  • Monoisotopic mass328.167450 Da
  • ChemSpider ID9306389

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,5R,8S,9S,10R,11R)-11-Méthyl-6-méthylène-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadéc-2-ène-9-carboxylate de méthyle [French] [ACD/IUPAC Name]
4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene-10-carboxylic acid, 1,2,3,4,6,7,8,9,10,10a-decahydro-1-methyl-8-methylene-13-oxo-, methyl ester, (1R,4aS,7R,9aS,10S,10aR)- [ACD/Index Name]
Methyl (1S,5R,8S,9S,10R,11R)-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylate [ACD/IUPAC Name]
Methyl-(1S,5R,8S,9S,10R,11R)-11-methyl-6-methylen-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-en-9-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.1±27.1 °C
Index of Refraction: 1.584
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.32
ACD/KOC (pH 5.5): 1246.66
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.32
ACD/KOC (pH 7.4): 1246.66
Polar Surface Area: 53 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 261.0±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.13E-006 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):  8.574
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.544E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -4.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3878
   Biowin2 (Non-Linear Model)     :   0.7916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1175  (months      )
   Biowin4 (Primary Survey Model) :   3.3715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8005
   Biowin6 (MITI Non-Linear Model):   0.5718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8043
 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):  0.000417 Pa (3.13E-006 mm Hg)
  Log Koa (Koawin est  ): 8.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00719 
       Octanol/air (Koa) model:  4.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.206 
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  0.0034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6519 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.151E+004
      Log Koc:  4.061 

 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 = 1.994 (BCF = 98.73)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2386  hours   (99.42 days)
    Half-Life from Model Lake : 2.618E+004  hours   (1091 days)

 Removal In Wastewater Treatment:
    Total removal:              13.05  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.043           1.5          1000       
   Water     14.3            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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