ChemSpider 2D Image | 4,4,10-Trimethyltricyclo[7.3.1.0~1,6~]trideca-6,10-diene-2,8-dione | C16H20O2

4,4,10-Trimethyltricyclo[7.3.1.01,6]trideca-6,10-diene-2,8-dione

  • Molecular FormulaC16H20O2
  • Average mass244.329 Da
  • Monoisotopic mass244.146332 Da
  • ChemSpider ID2006616

More details:

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

2H-4a,8-Methanobenzocyclooctene-4,9(1H,3H)-dione, 5,8-dihydro-2,2,7-trimethyl- [ACD/Index Name]
4,4,10-Trimethyltricyclo[7.3.1.01,6]trideca-6,10-dien-2,8-dion [German] [ACD/IUPAC Name]
4,4,10-Trimethyltricyclo[7.3.1.01,6]trideca-6,10-diene-2,8-dione [ACD/IUPAC Name]
4,4,10-Triméthyltricyclo[7.3.1.01,6]tridéca-6,10-diène-2,8-dione [French] [ACD/IUPAC Name]
104261-15-6 [RN]
2,2,7-trimethyl-2,3-dihydro-1H-4a,8-methanobenzo[8]annulene-4,9(5H,8H)-dione
4,4,10-trimethyltricyclo[7.3.1.0<1,6>]trideca-6,10-diene-2,8-dione

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 403.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 151.1±25.7 °C
    Index of Refraction: 1.552
    Molar Refractivity: 69.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.20
    ACD/KOC (pH 5.5): 1197.43
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.20
    ACD/KOC (pH 7.4): 1197.43
    Polar Surface Area: 34 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 40.9±5.0 dyne/cm
    Molar Volume: 217.9±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000242 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):  28.33
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.737 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 :   3.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.383E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -5.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2770
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1900  (months      )
   Biowin4 (Primary Survey Model) :   3.1439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4609
   Biowin6 (MITI Non-Linear Model):   0.2439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4425
 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):  0.0323 Pa (0.000242 mm Hg)
  Log Koa (Koawin est  ): 9.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-005 
       Octanol/air (Koa) model:  0.000467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00335 
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.036 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.2294 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   Fraction sorbed to airborne particulates (phi): 0.00537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.1
      Log Koc:  2.562 

 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 = 1.963 (BCF = 91.75)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.467E+004  hours   (1028 days)
    Half-Life from Model Lake : 2.693E+005  hours   (1.122E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0121          0.428        1000       
   Water     14.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  1.11            1.3e+004     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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