ChemSpider 2D Image | 2-(4-Chlorophenyl)-1-isobutyl-1H-benzimidazole | C17H17ClN2

2-(4-Chlorophenyl)-1-isobutyl-1H-benzimidazole

  • Molecular FormulaC17H17ClN2
  • Average mass284.783 Da
  • Monoisotopic mass284.108032 Da
  • ChemSpider ID2539140

More details:

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

1H-Benzimidazole, 2-(4-chlorophenyl)-1-(2-methylpropyl)- [ACD/Index Name]
2-(4-Chlorophenyl)-1-isobutyl-1H-benzimidazole [ACD/IUPAC Name]
2-(4-Chlorophényl)-1-isobutyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-1-isobutyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(4-chlorophenyl)-1-(2-methylpropyl)-1H-benzimidazole
2-(4-chlorophenyl)-1-(2-methylpropyl)benzimidazole
2-(4-Chloro-phenyl)-1-isobutyl-1H-benzoimidazole
880624-25-9 [RN]
AC1MMR5Y
AGN-PC-0KRV7Z
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05547705 [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: 429.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.7±29.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 84.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 6986.46
    ACD/KOC (pH 5.5): 18679.78
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8325.05
    ACD/KOC (pH 7.4): 22258.78
    Polar Surface Area: 18 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 243.8±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  0.2531
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.102E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4295
   Biowin2 (Non-Linear Model)     :   0.0452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0636
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6286
 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):  6.33E-005 Pa (4.75E-007 mm Hg)
  Log Koa (Koawin est  ): 9.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  0.00224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.631 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9375 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.143E+004
      Log Koc:  4.788 

 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 = 3.604 (BCF = 4022)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      951.8  hours   (39.66 days)
    Half-Life from Model Lake : 1.052E+004  hours   (438.5 days)

 Removal In Wastewater Treatment:
    Total removal:              89.32  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.0946          5.04         1000       
   Water     6.28            900          1000       
   Soil      46.2            1.8e+003     1000       
   Sediment  47.5            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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