ChemSpider 2D Image | 9-Allyl-2-(4-methylphenyl)-9H-imidazo[1,2-a]benzimidazole | C19H17N3

9-Allyl-2-(4-methylphenyl)-9H-imidazo[1,2-a]benzimidazole

  • Molecular FormulaC19H17N3
  • Average mass287.358 Da
  • Monoisotopic mass287.142242 Da
  • ChemSpider ID798462

More details:

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

9-Allyl-2-(4-methylphenyl)-9H-imidazo[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
9-Allyl-2-(4-methylphenyl)-9H-imidazo[1,2-a]benzimidazole [ACD/IUPAC Name]
9-Allyl-2-(4-méthylphényl)-9H-imidazo[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
9H-Imidazo[1,2-a]benzimidazole, 2-(4-methylphenyl)-9-(2-propen-1-yl)- [ACD/Index Name]
114044-12-1 [RN]
2-(4-METHYLPHENYL)-4-PROP-2-ENYLIMIDAZO[1,2-A]BENZIMIDAZOLE
2-(4-methylphenyl)-9-(prop-2-en-1-yl)-9H-imidazo[1,2-a]benzimidazole
MFCD01852493

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

BIM-0047721.P001 [DBID]
CBMicro_047933 [DBID]
ZINC00499287 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 443.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.8±28.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 90.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 5.66
    ACD/KOC (pH 5.5): 23.47
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 8.52
    ACD/KOC (pH 7.4): 35.34
    Polar Surface Area: 22 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 248.9±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-007 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):  0.01787
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.428E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -8.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4601
   Biowin2 (Non-Linear Model)     :   0.0619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2345  (months      )
   Biowin4 (Primary Survey Model) :   3.0766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0442
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6640
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.1222 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.066E+004
      Log Koc:  4.487 

 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 = 3.628 (BCF = 4247)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.609E+007  hours   (1.504E+006 days)
    Half-Life from Model Lake : 3.937E+008  hours   (1.641E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.000867        1.04         1000       
   Water     3.64            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  39              1.3e+004     0          
     Persistence Time: 4.42e+003 hr

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