ChemSpider 2D Image | Bicyclo[3.2.0]hept-2-en-6-one | C7H8O


  • Molecular FormulaC7H8O
  • Average mass108.138 Da
  • Monoisotopic mass108.057518 Da
  • ChemSpider ID262366

More details:

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

Bicyclo[3.2.0]hept-2-en-6-on [German] [ACD/IUPAC Name]
Bicyclo[3.2.0]hept-2-en-6-one [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[3.2.0]hept-2-én-6-one [French] [ACD/IUPAC Name]
13173-09-6 [RN]
4664-01-1 [RN]
71155-04-9 [RN]
71155-05-0 [RN]

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

12108_FLUKA [DBID]
NSC167981 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar B22472
      23-26-37 Alfa Aesar B22472
      3 Alfa Aesar B22472
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B22472
      H226-H315-H319-H335 Alfa Aesar B22472
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B22472
      Warning Alfa Aesar B22472
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B22472
  • Gas Chromatography
    • Retention Index (Kovats):

      895 (estimated with error: 57) NIST Spectra mainlib_153769, replib_210963
      787 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 13173096; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Welsch, Th.; Graefe, J., Molekulstruktur und Retentionsverhalten. VI. Retentionsverhalten von bicycle[n.m.0]alkanen bei der gas-adsorptions- und gas-verteilungs-chromatographie, J. Chromatogr., 119, 1976, 119-128.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 186.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 66.3±13.7 °C
Index of Refraction: 1.546
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.11
ACD/KOC (pH 5.5): 95.68
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.11
ACD/KOC (pH 7.4): 95.68
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 95.0±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.286e+004
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7797.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -2.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7029
   Biowin2 (Non-Linear Model)     :   0.7350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9377  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5849
   Biowin6 (MITI Non-Linear Model):   0.6244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1360
 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):  224 Pa (1.68 mm Hg)
  Log Koa (Koawin est  ): 3.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-008 
       Octanol/air (Koa) model:  1.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-007 
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  1.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6547 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.985 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): 7.78E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.37
      Log Koc:  1.437 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.21  hours   (1.009 days)
    Half-Life from Model Lake :      351.3  hours   (14.64 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.211           1.02         1000       
   Water     46.6            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 301 hr


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