ChemSpider 2D Image | 2,2-Dimethylcyclopentanone | C7H12O

2,2-Dimethylcyclopentanone

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID121919

More details:

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

2,2-dimethylcyclopentan-1-one
2,2-Dimethylcyclopentanon [German] [ACD/IUPAC Name]
2,2-Dimethylcyclopentanone [ACD/IUPAC Name]
2,2-Diméthylcyclopentanone [French] [ACD/IUPAC Name]
4541-32-6 [RN]
Cyclopentanone, 2,2-dimethyl- [ACD/Index Name]
[4541-32-6] [RN]
2, 2-Dimethylcyclopentanone
2,2-Dimethlycyclopentanone
2,2-dimethyl cyclopentanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00049164 [DBID]
371475_ALDRICH [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 148.1±8.0 °C at 760 mmHg
    Vapour Pressure: 4.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.5±3.0 kJ/mol
    Flash Point: 32.8±0.0 °C
    Index of Refraction: 1.439
    Molar Refractivity: 32.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.67
    ACD/KOC (pH 5.5): 104.85
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 4.67
    ACD/KOC (pH 7.4): 104.85
    Polar Surface Area: 17 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 27.1±3.0 dyne/cm
    Molar Volume: 123.6±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5536
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13912 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -2.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5170
   Biowin2 (Non-Linear Model)     :   0.3186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6238
   Biowin6 (MITI Non-Linear Model):   0.7804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4092
 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):  460 Pa (3.45 mm Hg)
  Log Koa (Koawin est  ): 4.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-009 
       Octanol/air (Koa) model:  2.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-007 
       Mackay model           :  5.22E-007 
       Octanol/air (Koa) model:  2.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3471 E-12 cm3/molecule-sec
      Half-Life =     1.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.18
      Log Koc:  1.305 

 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 = 0.460 (BCF = 2.881)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.21  hours
    Half-Life from Model Lake :      200.2  hours   (8.343 days)

 Removal In Wastewater Treatment:
    Total removal:               5.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                3.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.06            34.9         1000       
   Water     41.2            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 465 hr

    Click to predict properties on the Chemicalize site


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