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Search term: MF = 'C_{20}H_{14}N_{4}O_{3}'
ChemSpider 2D Image | N-[3-(Imidazo[1,2-a]pyridin-2-yl)phenyl]-4-nitrobenzamide | C20H14N4O3

N-[3-(Imidazo[1,2-a]pyridin-2-yl)phenyl]-4-nitrobenzamide

  • Molecular FormulaC20H14N4O3
  • Average mass358.350 Da
  • Monoisotopic mass358.106598 Da
  • ChemSpider ID941391

More details:

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

Benzamide, N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-4-nitro- [ACD/Index Name]
N-[3-(Imidazo[1,2-a]pyridin-2-yl)phenyl]-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[3-(Imidazo[1,2-a]pyridin-2-yl)phenyl]-4-nitrobenzamide [ACD/IUPAC Name]
N-[3-(Imidazo[1,2-a]pyridin-2-yl)phényl]-4-nitrobenzamide [French] [ACD/IUPAC Name]
313266-18-1 [RN]
N-(3-(4-hydroimidazo[1,2-a]pyridin-2-yl)phenyl)(4-nitrophenyl)carboxamide
N-(3-(imidazo[1,2-a]pyridin-2-yl)phenyl)-4-nitrobenzamide
N-(3-{imidazo[1,2-a]pyridin-2-yl}phenyl)-4-nitrobenzamide
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-4-nitrobenzamide
N-(3-Imidazo[1,2-a]pyridin-2-yl-phenyl)-4-nitro-benzamide

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

A0896/0042081 [DBID]
BAS 00524182 [DBID]
ZINC00831355 [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: 1.694
    Molar Refractivity: 101.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 9.10
    ACD/KOC (pH 5.5): 67.34
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 174.01
    ACD/KOC (pH 7.4): 1287.65
    Polar Surface Area: 92 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 59.8±7.0 dyne/cm
    Molar Volume: 263.2±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-014  (Modified Grain method)
    Subcooled liquid VP: 9.98E-012 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):  0.7823
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -16.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4821
   Biowin2 (Non-Linear Model)     :   0.1304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1834  (months      )
   Biowin4 (Primary Survey Model) :   3.4278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3081
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1864
 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):  1.33E-009 Pa (9.98E-012 mm Hg)
  Log Koa (Koawin est  ): 20.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+003 
       Octanol/air (Koa) model:  4.35E+007 
   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 =  84.2665 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.523 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    :  1.032E+004
      Log Koc:  4.014 

 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 = 2.418 (BCF = 261.8)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.151E+014  hours   (2.979E+013 days)
    Half-Life from Model Lake : 7.801E+015  hours   (3.25E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.25e-006       3.05         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.85            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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