ChemSpider 2D Image | 2-[(E)-(2-Pyridinylmethylene)amino]-N,N-bis{2-[(E)-(2-pyridinylmethylene)amino]ethyl}ethanamine | C24H27N7

2-[(E)-(2-Pyridinylmethylene)amino]-N,N-bis{2-[(E)-(2-pyridinylmethylene)amino]ethyl}ethanamine

  • Molecular FormulaC24H27N7
  • Average mass413.518 Da
  • Monoisotopic mass413.232788 Da
  • ChemSpider ID507346

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Ethanediamine, N2-[(1E)-2-pyridinylmethylene]-N1,N1-bis[2-[[(1E)-2-pyridinylmethylene]amino]ethyl]- [ACD/Index Name]
2-[(E)-(2-Pyridinylmethylen)amino]-N,N-bis{2-[(E)-(2-pyridinylmethylen)amino]ethyl}ethanamin [German] [ACD/IUPAC Name]
2-[(E)-(2-Pyridinylmethylene)amino]-N,N-bis{2-[(E)-(2-pyridinylmethylene)amino]ethyl}ethanamine [ACD/IUPAC Name]
2-[(E)-(2-Pyridinylméthylène)amino]-N,N-bis{2-[(E)-(2-pyridinylméthylène)amino]éthyl}éthanamine [French] [ACD/IUPAC Name]
N'-[(E)-Pyridin-2-ylmethylene]-N,N-bis(2-{[(E)-pyridin-2-ylmethylene]amino}ethyl)ethane-1,2-diamine
1,2-Ethanediamine, N'-(2-pyridinylmethylene)-N,N-bis[2-[(2-pyridinylmethylene)amino]ethyl]-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 610.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.3±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 127.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 4.37
ACD/KOC (pH 7.4): 49.41
Polar Surface Area: 79 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 372.2±7.0 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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 3.1E-009 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):  1.704e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.195E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -17.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1183
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3880  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3376
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7945
 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):  4.13E-007 Pa (3.1E-009 mm Hg)
  Log Koa (Koawin est  ): 18.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26 
       Octanol/air (Koa) model:  7.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.9520 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.746E+008
      Log Koc:  8.439 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.134E+016  hours   (1.723E+015 days)
    Half-Life from Model Lake :  4.51E+017  hours   (1.879E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.09e-010       2.33         1000       
   Water     51.3            4.32e+003    1000       
   Soil      48.6            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.58e+003 hr

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