ChemSpider 2D Image | 2-METHOXYISOBUTYL ISOCYANIDE | C6H11NO

2-METHOXYISOBUTYL ISOCYANIDE

  • Molecular FormulaC6H11NO
  • Average mass113.158 Da
  • Monoisotopic mass113.084061 Da
  • ChemSpider ID115526

More details:

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

109434-22-2 [RN]
1-Isocyano-2-methoxy-2-methylpropan [German] [ACD/IUPAC Name]
1-Isocyano-2-methoxy-2-methylpropane [ACD/IUPAC Name]
1-Isocyano-2-méthoxy-2-méthylpropane [French] [ACD/IUPAC Name]
2-METHOXYISOBUTYL ISOCYANIDE
2-METHOXYISOBUTYL ISONITRILE
Propane, 1-isocyano-2-methoxy-2-methyl- [ACD/Index Name]
181528-84-7 [RN]
1-isocyano-2-methoxy-2-methyl-propane
1-Isocyano-2-methoxy-2-methyl-propane-d3
More...

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

RP 30 [DBID]
RP-30 [DBID]

    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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  49.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -85.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  313  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5861
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.952E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -1.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2171
   Biowin2 (Non-Linear Model)     :   0.0402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4952
   Biowin6 (MITI Non-Linear Model):   0.5096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0826
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.13E+004 Pa (310 mm Hg)
  Log Koa (Koawin est  ): 2.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-011 
       Octanol/air (Koa) model:  1.69E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-009 
       Mackay model           :  5.81E-009 
       Octanol/air (Koa) model:  1.35E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0506 E-12 cm3/molecule-sec
      Half-Life =     2.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.21E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.44
      Log Koc:  1.019 

 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 = 0.434 (BCF = 2.718)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.00105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.679  hours
    Half-Life from Model Lake :      107.5  hours   (4.48 days)

 Removal In Wastewater Treatment:
    Total removal:              31.74  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.40  percent
    Total to Air:               30.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.4            50.8         1000       
   Water     54.9            900          1000       
   Soil      24.5            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 170 hr

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