ChemSpider 2D Image | Tricyclo[6.3.1.0~2,7~]dodeca-2,4,6-trien-10-one | C12H12O

Tricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one

  • Molecular FormulaC12H12O
  • Average mass172.223 Da
  • Monoisotopic mass172.088821 Da
  • ChemSpider ID10519646

More details:

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

13351-26-3 [RN]
5,6,8,9-Tetrahydro-7H-5,9-methanobenzo[7]annulen-7-one
5,9-Methano-7H-benzocyclohepten-7-one, 5,6,8,9-tetrahydro- [ACD/Index Name]
Tricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-on [German] [ACD/IUPAC Name]
Tricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one [ACD/IUPAC Name]
Tricyclo[6.3.1.02,7]dodéca-2,4,6-trién-10-one [French] [ACD/IUPAC Name]
5,9-Methano-6,7,8,9-tetrahydro-5H-benzocycloheptene-7-one
5,9-methano-6,7,8,9-tetrahydro-7h-benzocycloheptene-7-one
8,9-Dihydro-5H-5,9-methanobenzo[7]annulen-7(6H)-one
Benzo[6,7]bicyclo[3.2.1]oct-6-en-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 307.2±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 132.0±19.8 °C
    Index of Refraction: 1.591
    Molar Refractivity: 50.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.78
    ACD/KOC (pH 5.5): 375.86
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.78
    ACD/KOC (pH 7.4): 375.86
    Polar Surface Area: 17 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 149.3±3.0 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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0019  (Modified Grain method)
    Subcooled liquid VP: 0.00464 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):  166.9
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-006  atm-m3/mole
   Group Method:   2.45E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.580E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -4.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7817
   Biowin2 (Non-Linear Model)     :   0.7798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.5255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4603
 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):  0.619 Pa (0.00464 mm Hg)
  Log Koa (Koawin est  ): 7.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-006 
       Octanol/air (Koa) model:  3.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000175 
       Mackay model           :  0.000388 
       Octanol/air (Koa) model:  0.00031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1062 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  560.6
      Log Koc:  2.749 

 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 = 1.604 (BCF = 40.22)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.136E+004  hours   (1307 days)
    Half-Life from Model Lake : 3.423E+005  hours   (1.426E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.135           12.8         1000       
   Water     14.7            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.327           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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