ChemSpider 2D Image | Ethyl methoxyacetate | C5H10O3

Ethyl methoxyacetate

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID69951

More details:






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

223-521-7 [EINECS]
2-Methoxy ethyl acetate
3938-96-3 [RN]
Acetic acid, 2-methoxy-, ethyl ester [ACD/Index Name]
Acetic acid, methoxy-, ethyl ester
Ethyl methoxyacetate [ACD/IUPAC Name]
Ethyl-methoxyacetat [German] [ACD/IUPAC Name]
Méthoxyacétate d'éthyle [French] [ACD/IUPAC Name]
[3938-96-3]
Acetic acid, methoxy-, ethyl ester (8CI)(9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00009176 [DBID]
232599_ALDRICH [DBID]
64970_FLUKA [DBID]
NSC 245101 [DBID]
NSC245101 [DBID]
ZINC00153349 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      761 (estimated with error: 89) NIST Spectra mainlib_375854, replib_107435, replib_239631, replib_281811, replib_366888
    • Retention Index (Normal Alkane):

      845 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(5min) =>5C/min =>100C =>20C/min =>280C (5min); CAS no: 3938963; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Duflos, G.; Moine, F.; Coin, V.M.; Malle, P., Determination of volatile compounds in whiting (Merlangius merlangus) using headspace-solid-phase microextraction-gas chromatography-mass spectrometry, J. Chromatogr. Sci., 43(6), 2005, 304-312.) NIST Spectra nist ri
    • Retention Index (Linear):

      836 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 3938963; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tretyakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 144.1±13.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 46.1±0.0 °C
Index of Refraction: 1.391
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 52.93
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 52.93
Polar Surface Area: 36 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 120.9±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  142 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.396e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8534e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-005  atm-m3/mole
   Group Method:   4.66E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -3.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5181
   Biowin2 (Non-Linear Model)     :   0.8788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8056
   Biowin6 (MITI Non-Linear Model):   0.9131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6435
 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):  711 Pa (5.33 mm Hg)
  Log Koa (Koawin est  ): 3.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-009 
       Octanol/air (Koa) model:  3.92E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-007 
       Mackay model           :  3.38E-007 
       Octanol/air (Koa) model:  3.13E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2575 E-12 cm3/molecule-sec
      Half-Life =     2.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.189
      Log Koc:  0.075 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.153E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.726  days   
  Kb Half-Life at pH 7:      37.263  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.08  hours   (1.42 days)
    Half-Life from Model Lake :      462.9  hours   (19.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.92            60.3         1000       
   Water     46.3            360          1000       
   Soil      47.7            720          1000       
   Sediment  0.0856          3.24e+003    0          
     Persistence Time: 324 hr




                    

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