ChemSpider 2D Image | 2,2'-[1,4-Phenylenebis(carbonyl-2-hydrazinyl-1-ylidenemethylylidene)]bis(1-methyl-1H-imidazo[1,2-a]pyridin-4-ium) | C26H24N8O2

2,2'-[1,4-Phenylenebis(carbonyl-2-hydrazinyl-1-ylidenemethylylidene)]bis(1-methyl-1H-imidazo[1,2-a]pyridin-4-ium)

  • Molecular FormulaC26H24N8O2
  • Average mass480.520 Da
  • Monoisotopic mass480.201111 Da
  • ChemSpider ID316002

  • Charge - Charge

More details:

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

1H-Imidazo[1,2-a]pyridin-4-ium, 2,2'-[1,4-phenylenebis(carbonyl-2-hydrazinyl-1-ylidenemethylidyne)]bis[1-methyl- [ACD/Index Name]
2,2'-[1,4-Phenylenbis(carbonyl-2-hydrazinyl-1-ylidenmethylyliden)]bis(1-methyl-1H-imidazo[1,2-a]pyridin-4-ium) [German] [ACD/IUPAC Name]
2,2'-[1,4-Phenylenebis(carbonyl-2-hydrazinyl-1-ylidenemethylylidene)]bis(1-methyl-1H-imidazo[1,2-a]pyridin-4-ium) [ACD/IUPAC Name]
2,2'-[1,4-Phénylènebis(carbonyl-2-hydrazinyl-1-ylidèneméthylylidène)]bis(1-méthyl-1H-imidazo[1,2-a]pyridin-4-ium) [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 101 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  809.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-020  (Modified Grain method)
    Subcooled liquid VP: 1.85E-016 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):  0.2547
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.899E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -19.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1417  (months      )
   Biowin4 (Primary Survey Model) :   3.1574  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6151
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5929
 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):  2.47E-014 Pa (1.85E-016 mm Hg)
  Log Koa (Koawin est  ): 23.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+008 
       Octanol/air (Koa) model:  1.77E+011 
   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 = 186.7188 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.687 Hrs
   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    :  4.005E+005
      Log Koc:  5.603 

 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 = 2.534 (BCF = 341.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.381E+018  hours   (9.919E+016 days)
    Half-Life from Model Lake : 2.597E+019  hours   (1.082E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       3.77e-005       1.37         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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