ChemSpider 2D Image | Methyl Vinyl Ether | C3H6O

Methyl Vinyl Ether

  • Molecular FormulaC3H6O
  • Average mass58.079 Da
  • Monoisotopic mass58.041866 Da
  • ChemSpider ID7573

More details:






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

107-25-5 [RN]
203-475-4 [EINECS]
Ethene, methoxy- [ACD/Index Name]
ethenyl methyl ether
G2OHX46576
Methoxyethen [German] [ACD/IUPAC Name]
Methoxyethene [ACD/IUPAC Name]
Méthoxyéthène [French] [ACD/IUPAC Name]
Methoxyethylene
Methyl Vinyl Ether [Wiki]
More...

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

182729_ALDRICH [DBID]
CCRIS 8972 [DBID]
HSDB 1033 [DBID]
NSC 137646 [DBID]
UN1087 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      385 (estimated with error: 68) NIST Spectra mainlib_133
    • Retention Index (Normal Alkane):

      416 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107255; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius' J. Anal. Chem., 365, 1999, 305-309, In original 305-309., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107255; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) 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: 5.5±0.0 °C at 760 mmHg
Vapour Pressure: 1501.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.4±3.0 kJ/mol
Flash Point: -56.2±10.8 °C
Index of Refraction: 1.357
Molar Refractivity: 17.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 51.04
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 51.04
Polar Surface Area: 9 Å2
Polarizability: 6.9±0.5 10-24cm3
Surface Tension: 16.5±3.0 dyne/cm
Molar Volume: 79.5±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  18.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -115.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -122 deg C
    BP  (exp database):  5.5 deg C
    VP  (exp database):  1.32E+03 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.985e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5e+004 mg/L (20 deg C)
        Exper. Ref:  HORT,EV (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3277e+005 mg/L
    Wat Sol (Exper. database match) =  15000.00
       Exper. Ref:  HORT,EV (1978)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-003  atm-m3/mole
   Group Method:   4.15E-003  atm-m3/mole
   Exper Database: 6.71E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.704E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -0.562  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  0.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3725
   Biowin2 (Non-Linear Model)     :   0.2235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5598
   Biowin6 (MITI Non-Linear Model):   0.6999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2787
 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):  1.76E+005 Pa (1.32E+003 mm Hg)
  Log Koa (Koawin est  ): 0.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-011 
       Octanol/air (Koa) model:  2.36E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-010 
       Mackay model           :  1.36E-009 
       Octanol/air (Koa) model:  1.88E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0196 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.665 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 9.9E-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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.00671 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.8442  hours   (50.65 min)
    Half-Life from Model Lake :      73.11  hours   (3.046 days)

 Removal In Wastewater Treatment:
    Total removal:              72.67  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.67  percent
    Total to Air:               71.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.91            6.16         1000       
   Water     84.8            360          1000       
   Soil      6.1             720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 74.3 hr




                    

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