ChemSpider 2D Image | N,N'-Dimethyl-N,N'-bis(2-pyridinylmethyl)-1,2-ethanediamine | C16H22N4

N,N'-Dimethyl-N,N'-bis(2-pyridinylmethyl)-1,2-ethanediamine

  • Molecular FormulaC16H22N4
  • Average mass270.373 Da
  • Monoisotopic mass270.184448 Da
  • ChemSpider ID9197151

More details:

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

1,2-Ethanediamine, N1,N2-dimethyl-N1,N2-bis(2-pyridinylmethyl)- [ACD/Index Name]
N,N'-Dimethyl-N,N'-bis(2-pyridinylmethyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Dimethyl-N,N'-bis(2-pyridinylmethyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N'-Diméthyl-N,N'-bis(2-pyridinylméthyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
1,2-ETHANEDIAMINE, N,N'-DIMETHYL-N,N'-BIS(2-PYRIDINYLMETHYL)-
1,2-Ethanediamine, N1,N2-dimethyl-N1,N2-bis(2-pyridinylmethyl)-
136768-57-5 [RN]
189084-58-0 [RN]
methyl({2-[methyl(pyridin-2-ylmethyl)amino]ethyl})(pyridin-2-ylmethyl)amine
methyl(2-{methyl[(pyridin-2-yl)methyl]amino}ethyl)[(pyridin-2-yl)methyl]amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 359.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.0±25.1 °C
Index of Refraction: 1.574
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.88
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 86.03
Polar Surface Area: 32 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 249.9±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-006  (Modified Grain method)
    Subcooled liquid VP: 3.59E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95046 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.961E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -13.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1008
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6637  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2749
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9168
 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):  0.00479 Pa (3.59E-005 mm Hg)
  Log Koa (Koawin est  ): 14.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  25.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0221 
       Mackay model           :  0.0477 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.1088 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.137E+005
      Log Koc:  5.056 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.592E+012  hours   (1.497E+011 days)
    Half-Life from Model Lake : 3.919E+013  hours   (1.633E+012 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       2.45e-009       1.47         1000       
   Water     53.1            4.32e+003    1000       
   Soil      46.8            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

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