ChemSpider 2D Image | 1-Cyclopropyl-3,3-dimethyl-1-butanone | C9H16O

1-Cyclopropyl-3,3-dimethyl-1-butanone

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID9438548

More details:

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

1-Butanone, 1-cyclopropyl-3,3-dimethyl- [ACD/Index Name]
1-Cyclopropyl-3,3-dimethyl-1-butanon [German] [ACD/IUPAC Name]
1-Cyclopropyl-3,3-dimethyl-1-butanone [ACD/IUPAC Name]
1-Cyclopropyl-3,3-diméthyl-1-butanone [French] [ACD/IUPAC Name]
1-cyclopropyl-3,3-dimethylbutan-1-one
34640-61-4 [RN]
MFCD20335976

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 171.0±8.0 °C at 760 mmHg
    Vapour Pressure: 1.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.7±3.0 kJ/mol
    Flash Point: 63.6±6.1 °C
    Index of Refraction: 1.464
    Molar Refractivity: 41.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.09
    ACD/KOC (pH 5.5): 388.45
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.09
    ACD/KOC (pH 7.4): 388.45
    Polar Surface Area: 17 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 32.8±3.0 dyne/cm
    Molar Volume: 150.6±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  724.3
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1528.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-004  atm-m3/mole
   Group Method:   6.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.038E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -2.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5037
   Biowin2 (Non-Linear Model)     :   0.2389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5829
   Biowin6 (MITI Non-Linear Model):   0.6321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3033
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  288 Pa (2.16 mm Hg)
  Log Koa (Koawin est  ): 4.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-008 
       Octanol/air (Koa) model:  1.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-007 
       Mackay model           :  8.33E-007 
       Octanol/air (Koa) model:  1.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5867 E-12 cm3/molecule-sec
      Half-Life =     6.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    80.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.9
      Log Koc:  1.763 

 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 = 1.159 (BCF = 14.43)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       11.5  hours
    Half-Life from Model Lake :      224.7  hours   (9.362 days)

 Removal In Wastewater Treatment:
    Total removal:               6.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                3.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.3             162          1000       
   Water     22.1            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 776 hr

    Click to predict properties on the Chemicalize site


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