ChemSpider 2D Image | 5-Methyl-18-oxapentacyclo[14.3.1.0~1,13~.0~2,10~.0~5,9~]icos-13-ene-6,15-dione | C20H26O3

5-Methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-ene-6,15-dione

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID7994057

More details:

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

5-Methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-en-6,15-dion [German] [ACD/IUPAC Name]
5-Methyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-ene-6,15-dione [ACD/IUPAC Name]
5-Méthyl-18-oxapentacyclo[14.3.1.01,13.02,10.05,9]icos-13-ène-6,15-dione [French] [ACD/IUPAC Name]
6H-3,6a-Methanocyclopenta[5,6]naphth[1,2-c]oxocin-2,9-dione, 3,4,6b,7,8,8a,10,11,11a,11b,12,13-dodecahydro-8a-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 218.9±28.8 °C
Index of Refraction: 1.576
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.17
ACD/KOC (pH 5.5): 498.14
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.17
ACD/KOC (pH 7.4): 498.14
Polar Surface Area: 43 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 260.0±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-007  (Modified Grain method)
    Subcooled liquid VP: 8.98E-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):  4.916
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -8.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1037
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0265  (months      )
   Biowin4 (Primary Survey Model) :   3.0330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3828
   Biowin6 (MITI Non-Linear Model):   0.0734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9488
 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):  0.0012 Pa (8.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.083 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1324 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 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): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  544.7
      Log Koc:  2.736 

 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 = 2.287 (BCF = 193.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.464E+006  hours   (2.277E+005 days)
    Half-Life from Model Lake : 5.961E+007  hours   (2.484E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000976        1.65         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.95            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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