ChemSpider 2D Image | N-{2-[(4aR,10bS)-3,4,4a,5,6,10b-Hexahydro-1,10-phenanthrolin-1(2H)-ylmethyl]imidazo[1,2-a]pyridin-5-yl}-N,N',N'-trimethyl-1,2-ethanediamine | C25H34N6

N-{2-[(4aR,10bS)-3,4,4a,5,6,10b-Hexahydro-1,10-phenanthrolin-1(2H)-ylmethyl]imidazo[1,2-a]pyridin-5-yl}-N,N',N'-trimethyl-1,2-ethanediamine

  • Molecular FormulaC25H34N6
  • Average mass418.578 Da
  • Monoisotopic mass418.284485 Da
  • ChemSpider ID10027850

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1,2-Ethanediamine, N1-[2-[[(4aR,10bS)-3,4,4a,5,6,10b-hexahydro-1,10-phenanthrolin-1(2H)-yl]methyl]imidazo[1,2-a]pyridin-5-yl]-N1,N2,N2-trimethyl- [ACD/Index Name]
N-{2-[(4aR,10bS)-3,4,4a,5,6,10b-Hexahydro-1,10-phenanthrolin-1(2H)-ylmethyl]imidazo[1,2-a]pyridin-5-yl}-N,N',N'-trimethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-{2-[(4aR,10bS)-3,4,4a,5,6,10b-Hexahydro-1,10-phenanthrolin-1(2H)-ylmethyl]imidazo[1,2-a]pyridin-5-yl}-N,N',N'-trimethyl-1,2-ethanediamine [ACD/IUPAC Name]
N-{2-[(4aR,10bS)-3,4,4a,5,6,10b-Hexahydro-1,10-phénanthrolin-1(2H)-ylméthyl]imidazo[1,2-a]pyridin-5-yl}-N,N',N'-triméthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-{2-[(4aR,10bS)-1-(3,4,4a,5,6,10b-Hexahydro-2H-[1,10]phenanthrolin-1-yl)methyl]-imidazo[1,2-a]pyridin-5-yl}-N,N',N'-trimethyl-ethane-1,2-di amine

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 126.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 342.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-012  (Modified Grain method)
    Subcooled liquid VP: 4.48E-010 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):  374.5
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1547.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.691E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -18.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1674
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2925  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6934
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1388
 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):  5.97E-008 Pa (4.48E-010 mm Hg)
  Log Koa (Koawin est  ): 22.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.2 
       Octanol/air (Koa) model:  2.88E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 408.8288 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.837 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.923E+006
      Log Koc:  6.692 

 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 = 2.100 (BCF = 125.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+017  hours   (5.479E+015 days)
    Half-Life from Model Lake : 1.434E+018  hours   (5.977E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       5.23e-011       0.628        1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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