ChemSpider 2D Image | 2-Methoxyethyl isocyanide | C4H7NO

2-Methoxyethyl isocyanide

  • Molecular FormulaC4H7NO
  • Average mass85.104 Da
  • Monoisotopic mass85.052765 Da
  • ChemSpider ID2051997

More details:

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

1-Isocyano-2-methoxyethan [German] [ACD/IUPAC Name]
1-Isocyano-2-methoxyethane [ACD/IUPAC Name]
1-Isocyano-2-méthoxyéthane [French] [ACD/IUPAC Name]
2-Methoxyethyl isocyanide
43219-50-7 [RN]
Ethane, 1-isocyano-2-methoxy- [ACD/Index Name]
MFCD06200529 [MDL number]
[43219-50-7] [RN]
2-Methoxyethylisocyanide
AC1MCK4P
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 14 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  23.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  813  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.912e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1441e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -1.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4143
   Biowin2 (Non-Linear Model)     :   0.2588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9276  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5597
   Biowin6 (MITI Non-Linear Model):   0.6985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4368
 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):  1.08E+005 Pa (813 mm Hg)
  Log Koa (Koawin est  ): 2.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-011 
       Octanol/air (Koa) model:  4E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-009 
       Mackay model           :  2.21E-009 
       Octanol/air (Koa) model:  3.2E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1064 E-12 cm3/molecule-sec
      Half-Life =     0.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.395
      Log Koc:  0.643 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000598 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.845  hours
    Half-Life from Model Lake :      97.48  hours   (4.062 days)

 Removal In Wastewater Treatment:
    Total removal:              22.13  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               20.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.8            23.1         1000       
   Water     58              360          1000       
   Soil      28.1            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 133 hr

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