ChemSpider 2D Image | N-Methylmethanimine | C2H5N

N-Methylmethanimine

  • Molecular FormulaC2H5N
  • Average mass43.068 Da
  • Monoisotopic mass43.042198 Da
  • ChemSpider ID120899

More details:

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

Methanamine, N-methylene- [ACD/Index Name]
N-Methyl methanimine
N-Methylmethanimin [German] [ACD/IUPAC Name]
N-Methylmethanimine [ACD/IUPAC Name]
N-Méthylméthanimine [French] [ACD/IUPAC Name]
1761-67-7 [RN]
78566-99-1 [RN]
Methanamine,N-methylene- (9CI)
METHYLENE, (METHYLENEAMINO)-
N-methylenemethanamine
More...

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

9873-455-23 [DBID]

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

Density: 0.6±0.1 g/cm3
Boiling Point: 7.7±23.0 °C at 760 mmHg
Vapour Pressure: 1391.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.5±3.0 kJ/mol
Flash Point: -51.2±23.4 °C
Index of Refraction: 1.354
Molar Refractivity: 14.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.56
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 72.59
Polar Surface Area: 12 Å2
Polarizability: 5.7±0.5 10-24cm3
Surface Tension: 17.8±7.0 dyne/cm
Molar Volume: 66.3±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -5.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -138.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.084e+004
       log Kow used: 1.27 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.1e+004 mg/L (15 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10595 mg/L
    Wat Sol (Exper. database match) =  91000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.973E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -0.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7270
   Biowin2 (Non-Linear Model)     :   0.9166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1040  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7856  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6338
   Biowin6 (MITI Non-Linear Model):   0.8496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  2.97E+005 Pa (2.23E+003 mm Hg)
  Log Koa (Koawin est  ): 1.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-011 
       Octanol/air (Koa) model:  2.31E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-010 
       Mackay model           :  8.07E-010 
       Octanol/air (Koa) model:  1.85E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0700 E-12 cm3/molecule-sec
      Half-Life =     9.996 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   119.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.86E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 0.275 (BCF = 1.884)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.00485 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7489  hours   (44.93 min)
    Half-Life from Model Lake :       63.2  hours   (2.633 days)

 Removal In Wastewater Treatment:
    Total removal:              65.99  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.82  percent
    Total to Air:               65.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       46.3            240          1000       
   Water     47.3            360          1000       
   Soil      6.3             720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 135 hr

Click to predict properties on the Chemicalize site


Advertisement