ChemSpider 2D Image | 2'-(4-Methoxyphenyl)-5-(4-methyl-1-piperazinyl)-1H,1'H-2,5'-biimidazo[4,5-b]pyridine | C24H24N8O

2'-(4-Methoxyphenyl)-5-(4-methyl-1-piperazinyl)-1H,1'H-2,5'-biimidazo[4,5-b]pyridine

  • Molecular FormulaC24H24N8O
  • Average mass440.500 Da
  • Monoisotopic mass440.207306 Da
  • ChemSpider ID4589388

More details:

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

2'-(4-Methoxyphenyl)-5-(4-methyl-1-piperazinyl)-1H,1'H-2,5'-biimidazo[4,5-b]pyridin [German] [ACD/IUPAC Name]
2'-(4-Methoxyphenyl)-5-(4-methyl-1-piperazinyl)-1H,1'H-2,5'-biimidazo[4,5-b]pyridine [ACD/IUPAC Name]
2'-(4-Méthoxyphényl)-5-(4-méthyl-1-pipérazinyl)-1H,1'H-2,5'-biimidazo[4,5-b]pyridine [French] [ACD/IUPAC Name]
2,5'-Bi-1H-imidazo[4,5-b]pyridine, 2'-(4-methoxyphenyl)-5-(4-methyl-1-piperazinyl)- [ACD/Index Name]
142764-75-8 [RN]
2-(4-methoxyphenyl)-5-((4-methylpiperazin-1-yl)-3H-imidazo(4,5-b)pyridin-2-yl)-3H-imidazo(4,5-b)pyri
2-(4-METHOXYPHENYL)-5-((4-METHYLPIPERAZIN-1-YL)-3H-IMIDAZO[4,5-B](PYRIDIN-2-YL))-3H-IMIDAZO[4,5-B]PYRIDINE
2'-(4-Methoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-imidazo(4,5-b)pyridine
2,5'-Bi-1H-imidazo(4,5-b)pyridine, 2'-(4-methoxyphenyl)-5-(4-methyl-1-piperazinyl)-
4-Mmimpimp

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 743.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 403.4±35.7 °C
Index of Refraction: 1.713
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.90
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 56.80
ACD/KOC (pH 7.4): 497.80
Polar Surface Area: 99 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 325.1±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-017  (Modified Grain method)
    Subcooled liquid VP: 3.26E-014 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):  11.22
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2039.6 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 :   6.88E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.369E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -23.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2592
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6580  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7133  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4273
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5382
 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):  4.35E-012 Pa (3.26E-014 mm Hg)
  Log Koa (Koawin est  ): 25.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+005 
       Octanol/air (Koa) model:  2.4E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.1929 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.609 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    :  1.048E+006
      Log Koc:  6.020 

 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 = 1.176 (BCF = 15.01)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+022  hours   (7.442E+020 days)
    Half-Life from Model Lake : 1.948E+023  hours   (8.119E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.46e-011       0.787        1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

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