ChemSpider 2D Image | 1-Cyclobutyl-1-propanone | C7H12O

1-Cyclobutyl-1-propanone

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088997 Da
  • ChemSpider ID19657774

More details:

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

1-Cyclobutyl-1-propanon [German] [ACD/IUPAC Name]
1-Cyclobutyl-1-propanone [ACD/IUPAC Name]
1-Cyclobutyl-1-propanone [French] [ACD/IUPAC Name]
1-cyclobutylpropan-1-one
1-Propanone, 1-cyclobutyl- [ACD/Index Name]
6704-17-2 [RN]
MFCD19300692

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

    Density: 0.9±0.0 g/cm3
    Boiling Point: 157.0±0.0 °C at 760 mmHg
    Vapour Pressure: 2.8±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 39.4±0.0 kJ/mol
    Flash Point: 45.9±0.0 °C
    Index of Refraction: 1.456
    Molar Refractivity: 32.3±0.0 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.65
    ACD/KOC (pH 5.5): 135.15
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.65
    ACD/KOC (pH 7.4): 135.15
    Polar Surface Area: 17 Å2
    Polarizability: 12.8±0.0 10-24cm3
    Surface Tension: 32.7±0.0 dyne/cm
    Molar Volume: 118.7±0.0 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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5142
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9472.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-005  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -2.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9288  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6176
   Biowin6 (MITI Non-Linear Model):   0.7595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0700
 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):  704 Pa (5.28 mm Hg)
  Log Koa (Koawin est  ): 4.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-009 
       Octanol/air (Koa) model:  3.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-007 
       Mackay model           :  3.41E-007 
       Octanol/air (Koa) model:  2.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7519 E-12 cm3/molecule-sec
      Half-Life =     2.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.24
      Log Koc:  1.419 

 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 = 0.488 (BCF = 3.08)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.15  hours
    Half-Life from Model Lake :      341.3  hours   (14.22 days)

 Removal In Wastewater Treatment:
    Total removal:               3.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                1.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5               54           1000       
   Water     36.9            360          1000       
   Soil      58              720          1000       
   Sediment  0.0897          3.24e+003    0          
     Persistence Time: 360 hr

    Click to predict properties on the Chemicalize site


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