ChemSpider 2D Image | 1-Cyclopropyl-1-butanone | C7H12O

1-Cyclopropyl-1-butanone

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID231604

More details:






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

1-Butanone, 1-cyclopropyl- [ACD/Index Name]
1-Cyclopropyl-1-butanon [German] [ACD/IUPAC Name]
1-Cyclopropyl-1-butanone [ACD/IUPAC Name]
1-Cyclopropyl-1-butanone [French] [ACD/IUPAC Name]
1-cyclopropylbutan-1-one
6705-46-0 [RN]
67737-60-4 [RN]
7-Isopropyl-8,8-dimethyl-6,10-dioxaspiro[4.5]decane [ACD/IUPAC Name]
Cyclopropyl propyl ketone
MFCD12153379
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC98293 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 154.1±8.0 °C at 760 mmHg
    Vapour Pressure: 3.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.1±3.0 kJ/mol
    Flash Point: 44.8±6.1 °C
    Index of Refraction: 1.462
    Molar Refractivity: 32.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.93
    ACD/KOC (pH 5.5): 124.36
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.93
    ACD/KOC (pH 7.4): 124.36
    Polar Surface Area: 17 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 34.1±3.0 dyne/cm
    Molar Volume: 117.5±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) =  1.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  145.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -32.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.28  (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) =  5892.1 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]:  1.803E-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)    :   0.6473
       Biowin6 (MITI Non-Linear Model):   0.7930
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2160
     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):  771 Pa (5.78 mm Hg)
      Log Koa (Koawin est  ): 4.097
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.89E-009 
           Octanol/air (Koa) model:  3.07E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.41E-007 
           Mackay model           :  3.11E-007 
           Octanol/air (Koa) model:  2.46E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.8947 E-12 cm3/molecule-sec
          Half-Life =     2.185 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.222 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 2.26E-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       4.93            52.4         1000       
       Water     37              360          1000       
       Soil      58              720          1000       
       Sediment  0.0897          3.24e+003    0          
         Persistence Time: 359 hr
    
    
    
    
                        

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