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ChemSpider 2D Image | 9-Butyl-2-(4-nitrophenyl)-9H-imidazo[1,2-a]benzimidazole | C19H18N4O2

9-Butyl-2-(4-nitrophenyl)-9H-imidazo[1,2-a]benzimidazole

  • Molecular FormulaC19H18N4O2
  • Average mass334.372 Da
  • Monoisotopic mass334.142975 Da
  • ChemSpider ID2133767

More details:

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

8-Butyl-2-(4-nitro-phenyl)-8H-1,3a,8-triaza-cyclopenta[a]indene
9-Butyl-2-(4-nitrophenyl)-9H-imidazo[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
9-Butyl-2-(4-nitrophenyl)-9H-imidazo[1,2-a]benzimidazole [ACD/IUPAC Name]
9-Butyl-2-(4-nitrophényl)-9H-imidazo[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
9H-Imidazo[1,2-a]benzimidazole, 9-butyl-2-(4-nitrophenyl)- [ACD/Index Name]
364745-75-5 [RN]
4-butyl-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole

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

BAS 01044526 [DBID]
ZINC01813655 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 96.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 8.87
    ACD/KOC (pH 5.5): 32.74
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 39.17
    ACD/KOC (pH 7.4): 144.61
    Polar Surface Area: 68 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 255.1±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-019  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.863
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.670E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -20.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4910
   Biowin2 (Non-Linear Model)     :   0.1059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1571
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8547
 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):  2.48E-014 Pa (1.86E-016 mm Hg)
  Log Koa (Koawin est  ): 24.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+008 
       Octanol/air (Koa) model:  2.59E+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 = 213.4132 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 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    :  1.724E+005
      Log Koc:  5.237 

 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 = 1.855 (BCF = 71.64)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.211E+019  hours   (9.212E+017 days)
    Half-Life from Model Lake : 2.412E+020  hours   (1.005E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       3.99e-006       1.2          1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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