ChemSpider 2D Image | 4,5,5-Trimethyltricyclo[2.2.1.0~2,6~]heptan-3-one | C10H14O

4,5,5-Trimethyltricyclo[2.2.1.02,6]heptan-3-one

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID12835

More details:

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

4,5,5-Trimethyltricyclo[2.2.1.02,6]heptan-3-on [German] [ACD/IUPAC Name]
4,5,5-Trimethyltricyclo[2.2.1.02,6]heptan-3-one [ACD/IUPAC Name]
4,5,5-Triméthyltricyclo[2.2.1.02,6]heptan-3-one [French] [ACD/IUPAC Name]
4,7,7-Trimethyltricyclo(2.2.1.0(2,6))heptan-3-one
Tricyclo[2.2.1.02,6]heptan-3-one, 4,5,5-trimethyl- [ACD/Index Name]
875-99-0 [RN]
PERICYCLOCAMPHANONE
β-Pericyclocamphanone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 207.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 72.2±10.7 °C
Index of Refraction: 1.537
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.27
ACD/KOC (pH 5.5): 299.91
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.27
ACD/KOC (pH 7.4): 299.91
Polar Surface Area: 17 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 135.9±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.573  (Modified Grain method)
    Subcooled liquid VP: 0.573 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):  316.7
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  280.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.576E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -2.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3150
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5765
   Biowin6 (MITI Non-Linear Model):   0.4321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4646
 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):  76.4 Pa (0.573 mm Hg)
  Log Koa (Koawin est  ): 5.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-008 
       Octanol/air (Koa) model:  1.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-006 
       Mackay model           :  3.14E-006 
       Octanol/air (Koa) model:  9.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9686 E-12 cm3/molecule-sec
      Half-Life =     3.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.2
      Log Koc:  2.034 

 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 = 1.445 (BCF = 27.83)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.47  hours   (1.02 days)
    Half-Life from Model Lake :      369.8  hours   (15.41 days)

 Removal In Wastewater Treatment:
    Total removal:               5.83  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.10  percent
    Total to Air:                1.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             86.5         1000       
   Water     19.1            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.277           8.1e+003     0          
     Persistence Time: 948 hr

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