ChemSpider 2D Image | 1-Methoxyethenol | C3H6O2

1-Methoxyethenol

  • Molecular FormulaC3H6O2
  • Average mass74.078 Da
  • Monoisotopic mass74.036781 Da
  • ChemSpider ID9301293

More details:

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

1-Methoxyethenol [ACD/IUPAC Name]
1-Methoxyethenol [German] [ACD/IUPAC Name]
1-Méthoxyéthénol [French] [ACD/IUPAC Name]
4453-91-2 [RN]
Ethenol, 1-methoxy- [ACD/Index Name]
methoxyhydroxy ethylene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 75.9±32.0 °C at 760 mmHg
Vapour Pressure: 70.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.0±6.0 kJ/mol
Flash Point: 18.3±19.4 °C
Index of Refraction: 1.404
Molar Refractivity: 18.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.27
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.17
Polar Surface Area: 29 Å2
Polarizability: 7.5±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 76.8±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) =  -0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.33e+005
       log Kow used: -0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6934e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.46  (KowWin est)
  Log Kaw used:  -4.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5236
   Biowin2 (Non-Linear Model)     :   0.4122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1868  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8606  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6672
   Biowin6 (MITI Non-Linear Model):   0.7958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4850
 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):  695 Pa (5.21 mm Hg)
  Log Koa (Koawin est  ): 3.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E-009 
       Octanol/air (Koa) model:  1.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-007 
       Mackay model           :  3.45E-007 
       Octanol/air (Koa) model:  1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7896 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 =     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): 2.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      304.4  hours   (12.69 days)
    Half-Life from Model Lake :       3393  hours   (141.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.506           3.38         1000       
   Water     48.3            360          1000       
   Soil      51.1            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 334 hr

Click to predict properties on the Chemicalize site


Advertisement