ChemSpider 2D Image | 1-(2-Vinylcyclopropyl)ethanone | C7H10O

1-(2-Vinylcyclopropyl)ethanone

  • Molecular FormulaC7H10O
  • Average mass110.154 Da
  • Monoisotopic mass110.073166 Da
  • ChemSpider ID2293732

More details:






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

1-(2-Ethenylcyclopropyl)ethanone
1-(2-Vinylcyclopropyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Vinylcyclopropyl)ethanone [ACD/IUPAC Name]
1-(2-Vinylcyclopropyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2-ethenylcyclopropyl)- [ACD/Index Name]
1-(2-ETHENYLCYCLOPROPYL)ETHAN-1-ONE
20036-40-2 [RN]
Ethanone, 1-(2-ethenylcyclopropyl)- (9CI)
KM5775876
MFCD01727465

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

Density: 1.0±0.1 g/cm3
Boiling Point: 136.8±29.0 °C at 760 mmHg
Vapour Pressure: 7.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 33.5±19.2 °C
Index of Refraction: 1.555
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 84.85
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.47
ACD/KOC (pH 7.4): 84.85
Polar Surface Area: 17 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 105.3±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7892
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6241.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -2.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.7294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5658
   Biowin6 (MITI Non-Linear Model):   0.5650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1029
 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):  1.11E+003 Pa (8.29 mm Hg)
  Log Koa (Koawin est  ): 4.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-009 
       Octanol/air (Koa) model:  2.54E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-008 
       Mackay model           :  2.17E-007 
       Octanol/air (Koa) model:  2.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7218 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.58E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.52
      Log Koc:  1.371 

 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 = 0.327 (BCF = 2.123)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.22  hours
    Half-Life from Model Lake :      232.2  hours   (9.674 days)

 Removal In Wastewater Treatment:
    Total removal:               4.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                2.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            6.77         1000       
   Water     41.6            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.0915          3.24e+003    0          
     Persistence Time: 300 hr




                    

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