ChemSpider 2D Image | Methyl 3,3-dimethoxycyclobutanecarboxylate | C8H14O4

Methyl 3,3-dimethoxycyclobutanecarboxylate

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID8662850

More details:






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

3,3-Dimethoxycyclobutane-1-carboxylate methyl ester
3,3-Diméthoxycyclobutanecarboxylate de méthyle [French] [ACD/IUPAC Name]
98231-07-3 [RN]
Cyclobutanecarboxylic acid, 3,3-dimethoxy-, methyl ester [ACD/Index Name]
methyl 3,3-dimethoxycyclobutane-1-carboxylate
Methyl 3,3-dimethoxycyclobutanecarboxylate [ACD/IUPAC Name]
Methyl-3,3-dimethoxycyclobutancarboxylat [German] [ACD/IUPAC Name]
[98231-07-3] [RN]
3,3-Dimethoxycyclobutane-1-carboxylatemethylester
Methyl3,3-dimethoxycyclobutanecarboxylate
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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: 191.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.7±3.0 kJ/mol
    Flash Point: 70.9±27.4 °C
    Index of Refraction: 1.444
    Molar Refractivity: 42.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.29
    ACD/KOC (pH 5.5): 41.71
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.29
    ACD/KOC (pH 7.4): 41.71
    Polar Surface Area: 45 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 32.7±5.0 dyne/cm
    Molar Volume: 159.4±5.0 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) =  1.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  201.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  15.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.338  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  5264
           log Kow used: 1.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  46130 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.24E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.472E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.23  (KowWin est)
      Log Kaw used:  -5.295  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.525
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0399
       Biowin2 (Non-Linear Model)     :   0.0186
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7250  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6525  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6613
       Biowin6 (MITI Non-Linear Model):   0.6294
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2801
     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):  41.2 Pa (0.309 mm Hg)
      Log Koa (Koawin est  ): 6.525
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.28E-008 
           Octanol/air (Koa) model:  8.22E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.63E-006 
           Mackay model           :  5.83E-006 
           Octanol/air (Koa) model:  6.58E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.3832 E-12 cm3/molecule-sec
          Half-Life =     2.440 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    29.282 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 4.23E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.201E-001  L/mol-sec
      Kb Half-Life at pH 8:      66.816  days   
      Kb Half-Life at pH 7:       1.829  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.245 (BCF = 1.756)
           log Kow used: 1.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       6233  hours   (259.7 days)
        Half-Life from Model Lake : 6.811E+004  hours   (2838 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.92  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1               58.6         1000       
       Water     40.9            900          1000       
       Soil      58              1.8e+003     1000       
       Sediment  0.0917          8.1e+003     0          
         Persistence Time: 858 hr
    
    
    
    
                        

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