ChemSpider 2D Image | (E)-N-[2-(2,4-Dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(3-nitrophenyl)methanimine | C20H12Cl2N4O2

(E)-N-[2-(2,4-Dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(3-nitrophenyl)methanimine

  • Molecular FormulaC20H12Cl2N4O2
  • Average mass411.241 Da
  • Monoisotopic mass410.033722 Da
  • ChemSpider ID7891792

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-[2-(2,4-Dichlorophenyl)imidazo[1,2-a]pyridin-3-yl]-1-(3-nitrophenyl)methanimine [ACD/IUPAC Name]
(E)-N-[2-(2,4-Dichlorophényl)imidazo[1,2-a]pyridin-3-yl]-1-(3-nitrophényl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-[2-(2,4-Dichlorphenyl)imidazo[1,2-a]pyridin-3-yl]-1-(3-nitrophenyl)methanimin [German] [ACD/IUPAC Name]
Imidazo[1,2-a]pyridin-3-amine, 2-(2,4-dichlorophenyl)-N-[(1E)-(3-nitrophenyl)methylene]- [ACD/Index Name]
2-(2,4-dichlorophenyl)-3-({3-nitrobenzylidene}amino)imidazo[1,2-a]pyridine
505063-67-2 [RN]
PWLRATBJLZHMGG-FSJBWODESA-N

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

AG-205/33170017 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.696
    Molar Refractivity: 109.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.26
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 664.96
    ACD/KOC (pH 5.5): 1487.63
    ACD/LogD (pH 7.4): 5.70
    ACD/BCF (pH 7.4): 11976.21
    ACD/KOC (pH 7.4): 26792.89
    Polar Surface Area: 75 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 284.5±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.01094
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -11.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1181
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7076  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6059
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1992
 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):  1.68E-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 17.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  6.05E+004 
   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 =  21.5775 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.948 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    :  1.652E+006
      Log Koc:  6.218 

 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 = 3.797 (BCF = 6261)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.728E+010  hours   (7.201E+008 days)
    Half-Life from Model Lake : 1.885E+011  hours   (7.856E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       0.000898        11.9         1000       
   Water     1.41            4.32e+003    1000       
   Soil      63.2            8.64e+003    1000       
   Sediment  35.4            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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