ChemSpider 2D Image | N-Methylethenamine | C3H7N

N-Methylethenamine

  • Molecular FormulaC3H7N
  • Average mass57.094 Da
  • Monoisotopic mass57.057850 Da
  • ChemSpider ID121201

More details:






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

2308-42-1 [RN]
Ethenamine, N-methyl- [ACD/Index Name]
N-Methylethenamin [German] [ACD/IUPAC Name]
N-Methylethenamine [ACD/IUPAC Name]
N-Méthyléthénamine [French] [ACD/IUPAC Name]
N-Methyl-N-ethenylamine
N-methylvinylamine
CH3NHCH=CH2
ETHENAMINE N-METHYL-
ETHENAMINE, N-METHYL-(9CI)
More...

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

0YT265F8MD [DBID]
UNII:0YT265F8MD [DBID]
UNII-0YT265F8MD [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 50.1±9.0 °C at 760 mmHg
Vapour Pressure: 290.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.4±3.0 kJ/mol
Flash Point: -27.9±14.2 °C
Index of Refraction: 1.386
Molar Refractivity: 19.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.12
Polar Surface Area: 12 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 17.8±3.0 dyne/cm
Molar Volume: 82.0±3.0 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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  40.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -94.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  421  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.76e+005
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4793e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.241E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -2.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8742
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8086  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5945
   Biowin6 (MITI Non-Linear Model):   0.6677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7132
 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):  5.59E+004 Pa (419 mm Hg)
  Log Koa (Koawin est  ): 3.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-011 
       Octanol/air (Koa) model:  3.13E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-009 
       Mackay model           :  4.3E-009 
       Octanol/air (Koa) model:  2.5E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0448 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.12E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.72
      Log Koc:  1.393 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.97  hours
    Half-Life from Model Lake :      237.6  hours   (9.901 days)

 Removal In Wastewater Treatment:
    Total removal:               3.40  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.672           3.14         1000       
   Water     48.8            360          1000       
   Soil      50.4            720          1000       
   Sediment  0.0905          3.24e+003    0          
     Persistence Time: 289 hr




                    

Click to predict properties on the Chemicalize site






Advertisement