ChemSpider 2D Image | Methyl 4-(2-methoxy-2-oxoethoxy)benzoate | C11H12O5

Methyl 4-(2-methoxy-2-oxoethoxy)benzoate

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID775149

More details:

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

4-(2-Méthoxy-2-oxoéthoxy)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-methoxy-2-oxoethoxy)-, methyl ester [ACD/Index Name]
Methyl 4-(2-methoxy-2-oxoethoxy)benzoate [ACD/IUPAC Name]
Methyl-4-(2-methoxy-2-oxoethoxy)benzoat [German] [ACD/IUPAC Name]
35005-30-2 [RN]
4-METHOXYCARBONYLMETHOXY-BENZOIC ACID METHYL ESTER
4-Methoxycarbonylmethoxy-benzoic acid, methyl ester
benzoic acid, 4-(2-methoxy-2-oxoethoxy), methyl ester
methyl 2-[4-(methoxycarbonyl)phenoxy]acetate
methyl 4-carbomethoxyphenoxyacetate
More...

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

MLS000062957 [DBID]
SMR000071644 [DBID]
ZINC00460232 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 323.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 141.6±21.0 °C
Index of Refraction: 1.505
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.22
ACD/KOC (pH 5.5): 220.91
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.22
ACD/KOC (pH 7.4): 220.91
Polar Surface Area: 62 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 187.8±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00486  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1889
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2959.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-008  atm-m3/mole
   Group Method:   1.02E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.590E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -5.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1211
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9260  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0593  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0109
   Biowin6 (MITI Non-Linear Model):   0.9615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8429
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.648 Pa (0.00486 mm Hg)
  Log Koa (Koawin est  ): 7.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-006 
       Octanol/air (Koa) model:  4.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.00037 
       Octanol/air (Koa) model:  0.000391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1102 E-12 cm3/molecule-sec
      Half-Life =     1.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.54
      Log Koc:  1.440 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.494E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.785  days   
  Kb Half-Life at pH 7:      17.849  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.416 (BCF = 2.608)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.534E+004  hours   (1056 days)
    Half-Life from Model Lake : 2.766E+005  hours   (1.152E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.569           28.2         1000       
   Water     31.7            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.0735          3.24e+003    0          
     Persistence Time: 563 hr

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