ChemSpider 2D Image | Methyl trimethoxyacetate | C6H12O5

Methyl trimethoxyacetate

  • Molecular FormulaC6H12O5
  • Average mass164.156 Da
  • Monoisotopic mass164.068466 Da
  • ChemSpider ID14697794

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

18370-95-1 [RN]
2,2,2-Trimethoxyacetic acid methyl ester
Acetic acid, 2,2,2-trimethoxy-, methyl ester [ACD/Index Name]
methyl 2,2,2-trimethoxyacetate
Methyl trimethoxyacetate [ACD/IUPAC Name]
Methyl-trimethoxyacetat [German] [ACD/IUPAC Name]
MFCD09701200 [MDL number]
Triméthoxyacétate de méthyle [French] [ACD/IUPAC Name]
(MeO)3CCO2Me
[18370-95-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 189.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.5±3.0 kJ/mol
    Flash Point: 70.7±26.0 °C
    Index of Refraction: 1.405
    Molar Refractivity: 36.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.13
    ACD/KOC (pH 5.5): 96.09
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.13
    ACD/KOC (pH 7.4): 96.09
    Polar Surface Area: 54 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 29.4±3.0 dyne/cm
    Molar Volume: 150.2±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):  172.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.588e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9524e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.497E-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:  -6.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3824
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6412
   Biowin6 (MITI Non-Linear Model):   0.5958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4163
 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):  168 Pa (1.26 mm Hg)
  Log Koa (Koawin est  ): 6.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-008 
       Octanol/air (Koa) model:  9.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-007 
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  7.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7064 E-12 cm3/molecule-sec
      Half-Life =     3.952 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-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 :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  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:  9.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.517E+004  hours   (3132 days)
    Half-Life from Model Lake : 8.201E+005  hours   (3.417E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           94.8         1000       
   Water     45.8            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 960 hr

    Click to predict properties on the Chemicalize site


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