ChemSpider 2D Image | Methoxyethane | C3H8O

Methoxyethane

  • Molecular FormulaC3H8O
  • Average mass60.095 Da
  • Monoisotopic mass60.057514 Da
  • ChemSpider ID10441

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

540-67-0 [RN]
Ethane, methoxy- [ACD/Index Name]
Ethyl methyl ether
Methoxyethan [German] [ACD/IUPAC Name]
Methoxyethane [ACD/IUPAC Name] [Wiki]
Méthoxyéthane [French] [ACD/IUPAC Name]
methyl ethyl ether
15P
1-methoxyethane
More...

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

TF7D64JK16 [DBID]
HSDB 414 [DBID]
HSDB 90 [DBID]
UN 1039 [DBID]
UN1039 [DBID]
UNII:TF7D64JK16 [DBID]
UNII-TF7D64JK16 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      395 (estimated with error: 68) NIST Spectra mainlib_150, replib_18992
    • Retention Index (Normal Alkane):

      421 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 540670; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      419 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 540670; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 6.8±3.0 °C at 760 mmHg
Vapour Pressure: 1437.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.5±3.0 kJ/mol
Flash Point: -58.4±5.7 °C
Index of Refraction: 1.340
Molar Refractivity: 17.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 53.95
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 53.95
Polar Surface Area: 9 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 16.9±3.0 dyne/cm
Molar Volume: 84.4±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  20.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -114.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -113 deg C
    BP  (exp database):  7.4 deg C
    VP  (exp database):  1.49E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.579e+004
       log Kow used: 0.56 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L (25 deg C)
        Exper. Ref:  YAWS,CL (1992A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3277e+005 mg/L
    Wat Sol (Exper. database match) =  50000.00
       Exper. Ref:  YAWS,CL (1992A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-003  atm-m3/mole
   Group Method:   6.74E-004  atm-m3/mole
   Exper Database: 1.20E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -1.309  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3716
   Biowin2 (Non-Linear Model)     :   0.2186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0577  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5851
   Biowin6 (MITI Non-Linear Model):   0.7599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4457
 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):  1.99E+005 Pa (1.49E+003 mm Hg)
  Log Koa (Koawin est  ): 1.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-011 
       Octanol/air (Koa) model:  1.82E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-010 
       Mackay model           :  1.21E-009 
       Octanol/air (Koa) model:  1.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0030 E-12 cm3/molecule-sec
      Half-Life =     1.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.383
      Log Koc:  0.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.0012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.169  hours
    Half-Life from Model Lake :      77.76  hours   (3.24 days)

 Removal In Wastewater Treatment:
    Total removal:              34.33  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.27  percent
    Total to Air:               32.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.7            36.6         1000       
   Water     59.5            360          1000       
   Soil      17.7            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 118 hr




                    

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