ChemSpider 2D Image | 3,3-Dimethylcyclobutanecarbonyl chloride | C7H11ClO

3,3-Dimethylcyclobutanecarbonyl chloride

  • Molecular FormulaC7H11ClO
  • Average mass146.615 Da
  • Monoisotopic mass146.049850 Da
  • ChemSpider ID15146477

More details:

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

3,3-Dimethylcyclobutancarbonylchlorid [German] [ACD/IUPAC Name]
3,3-Dimethylcyclobutanecarbonyl chloride [ACD/IUPAC Name]
Chlorure de 3,3-diméthylcyclobutanecarbonyle [French] [ACD/IUPAC Name]
Cyclobutanecarbonyl chloride, 3,3-dimethyl- [ACD/Index Name]
3,3-dimethylcyclobutane-1-carbonyl chloride
3,3-dimethyl-cyclobutanecarbonyl chloride
3,3-dimethylcyclobutanecarbonylchloride
3,3-dimethyl-cyclobutanecarbonylchloride
34970-21-3 [RN]
CTK1C1024
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 152.0±9.0 °C at 760 mmHg
    Vapour Pressure: 3.6±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.9±3.0 kJ/mol
    Flash Point: 60.1±8.3 °C
    Index of Refraction: 1.461
    Molar Refractivity: 37.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.27
    ACD/KOC (pH 5.5): 463.87
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.27
    ACD/KOC (pH 7.4): 463.87
    Polar Surface Area: 17 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 30.7±3.0 dyne/cm
    Molar Volume: 135.5±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2849
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5953.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -1.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.3108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3963
   Biowin6 (MITI Non-Linear Model):   0.2838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1421
 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):  360 Pa (2.7 mm Hg)
  Log Koa (Koawin est  ): 2.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-009 
       Octanol/air (Koa) model:  2.43E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-007 
       Mackay model           :  6.67E-007 
       Octanol/air (Koa) model:  1.95E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8986 E-12 cm3/molecule-sec
      Half-Life =     3.690 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.02
      Log Koc:  1.557 

 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 = 0.599 (BCF = 3.968)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.00121 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.822  hours
    Half-Life from Model Lake :      121.4  hours   (5.058 days)

 Removal In Wastewater Treatment:
    Total removal:              34.59  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.42  percent
    Total to Air:               33.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.8            88.6         1000       
   Water     49.3            900          1000       
   Soil      25.8            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 186 hr

    Click to predict properties on the Chemicalize site


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