ChemSpider 2D Image | N-Methylethanediamine | C3H10N2

N-Methylethanediamine

  • Molecular FormulaC3H10N2
  • Average mass74.125 Da
  • Monoisotopic mass74.084396 Da
  • ChemSpider ID10743874

More details:

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

1,1-Ethanediamine, N-methyl- [ACD/Index Name]
N-Methyl-1,1-ethandiamin [German] [ACD/IUPAC Name]
N-Methyl-1,1-ethanediamine [ACD/IUPAC Name]
N-Méthyl-1,1-éthanediamine [French] [ACD/IUPAC Name]
N-Methylethanediamine
N-Methylethylidenediamine
326594-80-3 [RN]

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

Density: 0.8±0.0 g/cm3
Boiling Point: 76.5±0.0 °C at 760 mmHg
Vapour Pressure: 100.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 31.8±0.0 kJ/mol
Flash Point: -7.4±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 23.0±0.0 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -3.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 38 Å2
Polarizability: 9.1±0.0 10-24cm3
Surface Tension: 26.3±0.0 dyne/cm
Molar Volume: 90.9±0.0 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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  48  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.682E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -4.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0199
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8274  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5083
   Biowin6 (MITI Non-Linear Model):   0.4392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8657
 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):  6.12E+003 Pa (45.9 mm Hg)
  Log Koa (Koawin est  ): 3.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-010 
       Octanol/air (Koa) model:  4.92E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-008 
       Mackay model           :  3.92E-008 
       Octanol/air (Koa) model:  3.94E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.2227 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.85E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.71
      Log Koc:  1.458 

 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: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        703  hours   (29.29 days)
    Half-Life from Model Lake :       7741  hours   (322.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           1.01         1000       
   Water     48.6            360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 334 hr

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