ChemSpider 2D Image | 2,2,3-Trimethylcyclobutanone | C7H12O

2,2,3-Trimethylcyclobutanone

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID14337

More details:

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

2,2,3-TRIMETHYL CYCLOBUTANONE
2,2,3-Trimethylcyclobutanon [German] [ACD/IUPAC Name]
2,2,3-Trimethylcyclobutanone [ACD/IUPAC Name]
2,2,3-Triméthylcyclobutanone [French] [ACD/IUPAC Name]
Cyclobutanone, 2,2,3-trimethyl- [ACD/Index Name]
1449-49-6 [RN]
CYCLOBUTANONE,2,2,3-TRIMETHYL-

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

  • Gas Chromatography

    • Retention Index (Kovats):

      847 (estimated with error: 57) NIST Spectra mainlib_1632

    • Retention Index (Normal Alkane):

      787 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1449496; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Non-Traditional Criteria for Gas-Chromatographic and Chromato-Mass-Spectrometric Identification of Organic Compounds, Zh. Anal. Khim., 53(8), 1998, 828-835, In original 828-835.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 139.6±8.0 °C at 760 mmHg
Vapour Pressure: 6.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 31.5±10.7 °C
Index of Refraction: 1.431
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.43
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.67
ACD/KOC (pH 7.4): 135.43
Polar Surface Area: 17 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 125.9±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6397
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9021 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]:  1.262E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -2.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.987
      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)    :   0.5972
   Biowin6 (MITI Non-Linear Model):   0.6649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2093
 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):  669 Pa (5.02 mm Hg)
  Log Koa (Koawin est  ): 3.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E-009 
       Octanol/air (Koa) model:  2.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-007 
       Mackay model           :  3.59E-007 
       Octanol/air (Koa) model:  1.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7314 E-12 cm3/molecule-sec
      Half-Life =     1.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.31
      Log Koc:  1.263 

 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 = 0.403 (BCF = 2.529)
       log Kow used: 1.43 (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:               5.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.51            26.4         1000       
   Water     43.1            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 446 hr

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