ChemSpider 2D Image | Isocyanomethane | C2H3N

Isocyanomethane

  • Molecular FormulaC2H3N
  • Average mass41.052 Da
  • Monoisotopic mass41.026550 Da
  • ChemSpider ID11156

More details:






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

209-806-9 [EINECS]
Isocyanomethan [German] [ACD/IUPAC Name]
Isocyanomethane [ACD/IUPAC Name]
Isocyanométhane [French] [ACD/IUPAC Name]
Methane, isocyano- [ACD/Index Name]
METHYL ISOCYANIDE
methyl isonitrile
593-75-9 [RN]
CH3-NC
More...

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

CHEBI:30974 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#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: 4 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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -62.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -152.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.302e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.783E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  0.197  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7280
   Biowin2 (Non-Linear Model)     :   0.9188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1084  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7885  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5904
   Biowin6 (MITI Non-Linear Model):   0.7957
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  8.49E+005 Pa (6.37E+003 mm Hg)
  Log Koa (Koawin est  ): 0.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-012 
       Octanol/air (Koa) model:  1.18E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-010 
       Mackay model           :  2.83E-010 
       Octanol/air (Koa) model:  9.46E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1360 E-12 cm3/molecule-sec
      Half-Life =    78.647 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.05E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.0385 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.6635  hours   (39.81 min)
    Half-Life from Model Lake :      60.96  hours   (2.54 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.36  percent
    Total to Air:               93.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       55.5            1.89e+003    1000       
   Water     43.4            360          1000       
   Soil      1.03            720          1000       
   Sediment  0.0851          3.24e+003    0          
     Persistence Time: 142 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form