ChemSpider 2D Image | 5-Acetyl-2-norbornene | C9H12O


  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID96629

More details:

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

1-(Bicyclo[2.2.1]hept-5-en-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-en-2-yl)ethanone [ACD/IUPAC Name]
1-(Bicyclo[2.2.1]hept-5-én-2-yl)éthanone [French] [ACD/IUPAC Name]
225-767-0 [EINECS]
Ethanone, 1-bicyclo[2.2.1]hept-5-en-2-yl- [ACD/Index Name]

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

MFCD00167570 [DBID]
ZERO/001273 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 191.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 61.7±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.29
ACD/KOC (pH 5.5): 300.17
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.29
ACD/KOC (pH 7.4): 300.17
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 129.8±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.821  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3013
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1387.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.883E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -2.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6895
   Biowin2 (Non-Linear Model)     :   0.6506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5143
   Biowin6 (MITI Non-Linear Model):   0.3985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0959
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  100 Pa (0.751 mm Hg)
  Log Koa (Koawin est  ): 4.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-008 
       Octanol/air (Koa) model:  6.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-006 
       Mackay model           :  2.4E-006 
       Octanol/air (Koa) model:  5.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3710 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.934 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.74E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.76
      Log Koc:  1.913 

 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 = 0.616 (BCF = 4.131)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.92  hours
    Half-Life from Model Lake :      271.5  hours   (11.31 days)

 Removal In Wastewater Treatment:
    Total removal:               4.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                2.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.192           1.01         1000       
   Water     36              360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0977          3.24e+003    0          
     Persistence Time: 334 hr


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