ChemSpider 2D Image | N-Methyl-N'-[2-(methylamino)ethyl]-1,2-ethanediamine | C6H17N3

N-Methyl-N'-[2-(methylamino)ethyl]-1,2-ethanediamine

  • Molecular FormulaC6H17N3
  • Average mass131.219 Da
  • Monoisotopic mass131.142242 Da
  • ChemSpider ID2937957

More details:

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

1,2-Ethanediamine, N1-methyl-N2-[2-(methylamino)ethyl]- [ACD/Index Name]
N-Methyl-N'-[2-(methylamino)ethyl]-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-Methyl-N'-[2-(methylamino)ethyl]-1,2-ethanediamine [ACD/IUPAC Name]
N-Méthyl-N'-[2-(méthylamino)éthyl]-1,2-éthanediamine [French] [ACD/IUPAC Name]
4432-89-7 [RN]
METHYL(2-{[2-(METHYLAMINO)ETHYL]AMINO}ETHYL)AMINE
N-Methyl-N'-(2-methylamino-ethyl)-ethane-1,2-diamine
N-methyl-N'-[2-(methylamino)ethyl]ethane-1,2-diamine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 193.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 65.7±13.5 °C
Index of Refraction: 1.440
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.04
ACD/LogD (pH 5.5): -4.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 36 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 154.0±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) =  -1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.4  (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: -1.20 (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 :   1.50E-012  atm-m3/mole
   Group Method:   6.89E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.906E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.20  (KowWin est)
  Log Kaw used:  -10.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1466
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7883  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6201
   Biowin6 (MITI Non-Linear Model):   0.4111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3128
 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):  48.7 Pa (0.365 mm Hg)
  Log Koa (Koawin est  ): 9.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-008 
       Octanol/air (Koa) model:  0.000252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-006 
       Mackay model           :  4.93E-006 
       Octanol/air (Koa) model:  0.0198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.2657 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168
      Log Koc:  2.225 

 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: -1.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.734E+009  hours   (4.056E+008 days)
    Half-Life from Model Lake : 1.062E+011  hours   (4.425E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.62e-006       1.1          1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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