ChemSpider 2D Image | N-Ethyl-N-methyl-1,2-ethanediamine | C5H14N2

N-Ethyl-N-methyl-1,2-ethanediamine

  • Molecular FormulaC5H14N2
  • Average mass102.178 Da
  • Monoisotopic mass102.115700 Da
  • ChemSpider ID13273594

More details:

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

1,2-Ethanediamine, N1-ethyl-N1-methyl- [ACD/Index Name]
N-Ethyl-N-methyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-Ethyl-N-methyl-1,2-ethanediamine [ACD/IUPAC Name]
N-Éthyl-N-méthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
(2-aminoethyl)(ethyl)methylamine
1,2-ethanediamine, N-ethyl-N-methyl-
1,2-Ethanediamine,N1-ethyl-N2-methyl-
70111-47-6 [RN]
MFCD09753411 [MDL number]
N'-ethyl-N'-methylethane-1,2-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00015106 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 120.7±8.0 °C at 760 mmHg
    Vapour Pressure: 15.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.9±3.0 kJ/mol
    Flash Point: 25.2±14.2 °C
    Index of Refraction: 1.445
    Molar Refractivity: 32.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.32
    ACD/LogD (pH 5.5): -4.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 29 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 30.1±3.0 dyne/cm
    Molar Volume: 122.0±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) =  -0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28  (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: -0.45 (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 :   6.62E-009  atm-m3/mole
   Group Method:   3.79E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.45  (KowWin est)
  Log Kaw used:  -6.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6475
   Biowin2 (Non-Linear Model)     :   0.6094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5057
   Biowin6 (MITI Non-Linear Model):   0.4450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1427
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.02E+003 Pa (7.64 mm Hg)
  Log Koa (Koawin est  ): 6.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-009 
       Octanol/air (Koa) model:  3.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-007 
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  2.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4863 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.86
      Log Koc:  1.886 

 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: -0.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.562E+005  hours   (6507 days)
    Half-Life from Model Lake : 1.704E+006  hours   (7.098E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0409          2.17         1000       
   Water     47.9            900          1000       
   Soil      51.9            1.8e+003     1000       
   Sediment  0.0923          8.1e+003     0          
     Persistence Time: 845 hr

    Click to predict properties on the Chemicalize site


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