ChemSpider 2D Image | 2-methyoxypropene | C4H8O

2-methyoxypropene

  • Molecular FormulaC4H8O
  • Average mass72.106 Da
  • Monoisotopic mass72.057518 Da
  • ChemSpider ID7999

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

1-Propene, 2-methoxy- [ACD/Index Name]
2-Methoxy-1-propen [German] [ACD/IUPAC Name]
2-Methoxy-1-propene [ACD/IUPAC Name]
2-Méthoxy-1-propène [French] [ACD/IUPAC Name]
2-Methoxyprop-1-en
2-Methoxyprop-1-ene
2-methyoxypropene
Methyl prop-1-en-2-yl ether
116-11-0 [RN]
172702-76-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

174645_ALDRICH [DBID]
59262_FLUKA [DBID]
72537_FLUKA [DBID]
BRN 1734635 [DBID]
HSDB 1124 [DBID]
ZINC02041033 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      12/19/2022 Alfa Aesar B24083
      12/19/2022 12:00:00 AM Alfa Aesar B24083
      12-19-22 Alfa Aesar B24083
      3 Alfa Aesar B24083
      3/7-9-16-29-33-36 Alfa Aesar B24083
      Danger Alfa Aesar B24083
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B24083
      H224-H302-EUH019 Alfa Aesar B24083
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar B24083
  • Gas Chromatography
    • Retention Index (Kovats):

      462 (estimated with error: 68) NIST Spectra mainlib_233773, replib_291, replib_19135
      482 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 6 m; Column type: Packed; Start T: 50 C; CAS no: 116110; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W-AM; Data type: Kovats RI; Authors: Becerra, M.R.; Sanchez, E.F.; Dominguez, J.A.G.; Munoz, J.G.; Molera, M.J., The use of gaseous and liquid n-paraffins in GC identification of oxidation products of acetondimethyl acetal, J. Chromatogr. Sci., 20, 1982, 363-366.) NIST Spectra nist ri
      483 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 6 m; Column type: Packed; Start T: 50 C; CAS no: 116110; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W-AM; Data type: Kovats RI; Authors: Becerra, M.R.; Sanchez, E.F.; Dominguez, J.A.G.; Munoz, J.G.; Molera, M.J., The use of gaseous and liquid n-paraffins in GC identification of oxidation products of acetondimethyl acetal, J. Chromatogr. Sci., 20, 1982, 363-366.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 32.0±9.0 °C at 760 mmHg
Vapour Pressure: 590.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.6±3.0 kJ/mol
Flash Point: -29.4±0.0 °C
Index of Refraction: 1.374
Molar Refractivity: 21.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.28
ACD/KOC (pH 5.5): 98.58
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.28
ACD/KOC (pH 7.4): 98.58
Polar Surface Area: 9 Å2
Polarizability: 8.7±0.5 10-24cm3
Surface Tension: 17.6±3.0 dyne/cm
Molar Volume: 95.8±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  37.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -111.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  532  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  35 deg C
    VP  (exp database):  5.17E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.002e+004
       log Kow used: 0.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78663 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.521E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -0.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3659
   Biowin2 (Non-Linear Model)     :   0.1908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5123
   Biowin6 (MITI Non-Linear Model):   0.6065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2726
 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):  6.89E+004 Pa (517 mm Hg)
  Log Koa (Koawin est  ): 1.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-011 
       Octanol/air (Koa) model:  6.24E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-009 
       Mackay model           :  3.48E-009 
       Octanol/air (Koa) model:  4.99E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7856 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.893 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 2.53E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.684
      Log Koc:  0.566 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.00898 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9219  hours   (55.31 min)
    Half-Life from Model Lake :      81.26  hours   (3.386 days)

 Removal In Wastewater Treatment:
    Total removal:              77.96  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.61  percent
    Total to Air:               77.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.49            2.12         1000       
   Water     90.3            360          1000       
   Soil      5.99            720          1000       
   Sediment  0.18            3.24e+003    0          
     Persistence Time: 69.3 hr




                    

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