ChemSpider 2D Image | Isopropylidenecyclobutenone | C7H8O

Isopropylidenecyclobutenone

  • Molecular FormulaC7H8O
  • Average mass108.138 Da
  • Monoisotopic mass108.057518 Da
  • ChemSpider ID483825

More details:






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

2-Cyclobuten-1-one, 4-(1-methylethylidene)- [ACD/Index Name]
4-(1-Methylethylidene)-2-cyclobuten-1-one
4-Isopropyliden-2-cyclobuten-1-on [German] [ACD/IUPAC Name]
4-Isopropylidene-2-cyclobuten-1-one [ACD/IUPAC Name]
4-Isopropylidène-2-cyclobutén-1-one [French] [ACD/IUPAC Name]
Isopropylidenecyclobutenone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 183.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 63.5±13.1 °C
Index of Refraction: 1.529
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.33
ACD/KOC (pH 5.5): 185.16
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.33
ACD/KOC (pH 7.4): 185.16
Polar Surface Area: 17 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 102.7±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4859
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1961.6 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 :   1.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.505E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -3.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.751
      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)    :   0.5214
   Biowin6 (MITI Non-Linear Model):   0.5825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1380
 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):  228 Pa (1.71 mm Hg)
  Log Koa (Koawin est  ): 4.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-008 
       Octanol/air (Koa) model:  1.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-007 
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  1.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1220 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.996 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 7.64E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.45
      Log Koc:  1.351 

 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 = 0.523 (BCF = 3.332)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.09  hours   (1.545 days)
    Half-Life from Model Lake :      491.8  hours   (20.49 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.115           0.73         1000       
   Water     37.6            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0941          3.24e+003    0          
     Persistence Time: 357 hr




                    

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