ChemSpider 2D Image | 3-Ethynyl-2-cyclohexen-1-one | C8H8O

3-Ethynyl-2-cyclohexen-1-one

  • Molecular FormulaC8H8O
  • Average mass120.148 Da
  • Monoisotopic mass120.057518 Da
  • ChemSpider ID11235314

More details:

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

2-Cyclohexen-1-one, 3-ethynyl- [ACD/Index Name]
3-Ethinyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Ethynyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Éthynyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
124267-26-1 [RN]
3-Ethynylcyclohex-2-en-1-one
MFCD24688187

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 173.9±30.0 °C at 760 mmHg
    Vapour Pressure: 1.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.0±3.0 kJ/mol
    Flash Point: 56.8±19.5 °C
    Index of Refraction: 1.502
    Molar Refractivity: 34.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.50
    ACD/KOC (pH 5.5): 132.88
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.50
    ACD/KOC (pH 7.4): 132.88
    Polar Surface Area: 17 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 37.0±5.0 dyne/cm
    Molar Volume: 117.3±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.369  (Modified Grain method)
    Subcooled liquid VP: 0.38 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):  5608
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1418.2 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 :   7.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -3.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6972
   Biowin2 (Non-Linear Model)     :   0.7005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9112  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5378
   Biowin6 (MITI Non-Linear Model):   0.6522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0106
 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):  50.7 Pa (0.38 mm Hg)
  Log Koa (Koawin est  ): 4.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-008 
       Octanol/air (Koa) model:  2.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-006 
       Mackay model           :  4.74E-006 
       Octanol/air (Koa) model:  1.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1138 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 3.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.41
      Log Koc:  1.676 

 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 = 0.429 (BCF = 2.686)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      86.69  hours   (3.612 days)
    Half-Life from Model Lake :       1038  hours   (43.23 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.296           2.06         1000       
   Water     39.2            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0917          3.24e+003    0          
     Persistence Time: 363 hr

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