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]
3,3-Dimethoxycyclobutane-1-carboxylatemethylester
http:////www.amadischem.com/proen/576098/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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