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ChemSpider 2D Image | Methyl 3,3-dimethoxy-2-methylpropanoate | C7H14O4

Methyl 3,3-dimethoxy-2-methylpropanoate

  • Molecular FormulaC7H14O4
  • Average mass162.184 Da
  • Monoisotopic mass162.089203 Da
  • ChemSpider ID2286144

More details:

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

278-485-5 [EINECS]
3,3-Diméthoxy-2-méthylpropanoate de méthyle [French] [ACD/IUPAC Name]
76526-43-7 [RN]
Methyl 3,3-dimethoxy-2-methylpropanoate [ACD/IUPAC Name]
Methyl-3,3-dimethoxy-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3,3-dimethoxy-2-methyl-, methyl ester [ACD/Index Name]
[76526-43-7] [RN]
methyl 3,3-dimethoxy-2-methylpropionate
methyl3,3-dimethoxy-2-methylpropionate
MFCD19103373 [MDL number]
More...
  • Experimental Physico-chemical Properties

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

Density: 1.0±0.1 g/cm3
Boiling Point: 192.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 72.1±21.8 °C
Index of Refraction: 1.407
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 66.31
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 66.31
Polar Surface Area: 45 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 161.0±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.686e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1367e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-007  atm-m3/mole
   Group Method:   4.66E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.061E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -5.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1498
   Biowin2 (Non-Linear Model)     :   0.1117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9636  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4766
   Biowin6 (MITI Non-Linear Model):   0.4884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1566
 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):  215 Pa (1.61 mm Hg)
  Log Koa (Koawin est  ): 5.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-008 
       Octanol/air (Koa) model:  4.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-007 
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  3.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5173 E-12 cm3/molecule-sec
      Half-Life =     0.929 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-007 (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 :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3518  hours   (146.6 days)
    Half-Life from Model Lake : 3.849E+004  hours   (1604 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.68            22.3         1000       
   Water     44.1            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0818          3.24e+003    0          
     Persistence Time: 400 hr

Click to predict properties on the Chemicalize site


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