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ChemSpider 2D Image | 2-(4-Chlorophenyl)-6-(4-fluorophenyl)-1-methyl-1H-imidazo[1,2-a]imidazole | C18H13ClFN3

2-(4-Chlorophenyl)-6-(4-fluorophenyl)-1-methyl-1H-imidazo[1,2-a]imidazole

  • Molecular FormulaC18H13ClFN3
  • Average mass325.767 Da
  • Monoisotopic mass325.078217 Da
  • ChemSpider ID3847379

More details:

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

1H-Imidazo[1,2-a]imidazole, 2-(4-chlorophenyl)-6-(4-fluorophenyl)-1-methyl- [ACD/Index Name]
2-(4-Chlorophenyl)-6-(4-fluorophenyl)-1-methyl-1H-imidazo[1,2-a]imidazole [ACD/IUPAC Name]
2-(4-Chlorophényl)-6-(4-fluorophényl)-1-méthyl-1H-imidazo[1,2-a]imidazole [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-6-(4-fluorphenyl)-1-methyl-1H-imidazo[1,2-a]imidazol [German] [ACD/IUPAC Name]
2-(4-Chloro-phenyl)-6-(4-fluoro-phenyl)-1-methyl-1H-imidazo[1,2-a]imidazole
6-(4-chlorophenyl)-2-(4-fluorophenyl)-7-methylimidazo[1,2-a]imidazole
755001-24-2 [RN]

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

ZINC04678636 [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: 1.658
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.19
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 12.08
    ACD/KOC (pH 5.5): 41.46
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 97.72
    ACD/KOC (pH 7.4): 335.42
    Polar Surface Area: 22 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 245.9±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.44E-008 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):  0.1546
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.661E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -7.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3995
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8679  (months      )
   Biowin4 (Primary Survey Model) :   3.2273  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1479
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6001
 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):  3.25E-006 Pa (2.44E-008 mm Hg)
  Log Koa (Koawin est  ): 12.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6756 E-12 cm3/molecule-sec
      Half-Life =     2.910 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.009E+004
      Log Koc:  4.603 

 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 = 3.586 (BCF = 3858)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.054E+005  hours   (3.356E+004 days)
    Half-Life from Model Lake : 8.787E+006  hours   (3.661E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.0952          69.8         1000       
   Water     3.98            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  38.9            1.3e+004     0          
     Persistence Time: 4.1e+003 hr

    Click to predict properties on the Chemicalize site


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