ChemSpider 2D Image | Azomethine | CH3N

Azomethine

  • Molecular FormulaCH3N
  • Average mass29.041 Da
  • Monoisotopic mass29.026548 Da
  • ChemSpider ID109754

More details:

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

1900196 [Beilstein]
2053-29-4 [RN]
Azomethine
Methanimin [German] [ACD/IUPAC Name]
Methanimine [ACD/Index Name] [ACD/IUPAC Name]
Méthanimine [French] [ACD/IUPAC Name]
methyleneimine
6914-07-4 [RN]
hydrogen isocyanide

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

CHEBI:24783 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Cyanide Compound; Nitrile; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1651

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

Density: 0.7±0.1 g/cm3
Boiling Point: -58.4±23.0 °C at 760 mmHg
Vapour Pressure: 11752.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 19.2±3.0 kJ/mol
Flash Point: -81.5±22.6 °C
Index of Refraction: 1.336
Molar Refractivity: 8.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 3.5±0.5 10-24cm3
Surface Tension: 21.9±7.0 dyne/cm
Molar Volume: 42.8±7.0 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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  16.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.713e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14970 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -1.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7337
   Biowin2 (Non-Linear Model)     :   0.9306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1350  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6752
   Biowin6 (MITI Non-Linear Model):   0.8925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  1.37E+005 Pa (1.03E+003 mm Hg)
  Log Koa (Koawin est  ): 1.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-011 
       Octanol/air (Koa) model:  1.43E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-010 
       Mackay model           :  1.75E-009 
       Octanol/air (Koa) model:  1.14E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9340 E-12 cm3/molecule-sec
      Half-Life =    11.452 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-009 (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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00221 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.6927  hours   (41.56 min)
    Half-Life from Model Lake :      52.74  hours   (2.198 days)

 Removal In Wastewater Treatment:
    Total removal:              47.83  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.06  percent
    Total to Air:               46.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.3            275          1000       
   Water     46.7            360          1000       
   Soil      8.96            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 143 hr

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