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ChemSpider 2D Image | 1-Butyl-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazole | C22H28N2O

1-Butyl-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazole

  • Molecular FormulaC22H28N2O
  • Average mass336.470 Da
  • Monoisotopic mass336.220154 Da
  • ChemSpider ID2715995

More details:






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

1-Butyl-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Butyl-2-[(2-isopropyl-5-methylphenoxy)methyl]-1H-benzimidazole [ACD/IUPAC Name]
1-Butyl-2-[(2-isopropyl-5-méthylphénoxy)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-butyl-2-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]- [ACD/Index Name]
1-Butyl-2-(2-isopropyl-5-methyl-phenoxymethyl)-1H-benzoimidazole
1-butyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
1-butyl-2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1H-benzimidazole
2-[(1-butylbenzimidazol-2-yl)methoxy]-4-methyl-1-(methylethyl)benzene
612049-85-1 [RN]

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

A2995/0126205 [DBID]
ZINC02205273 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 508.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 261.5±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 103.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.00
    ACD/LogD (pH 5.5): 5.85
    ACD/BCF (pH 5.5): 15154.15
    ACD/KOC (pH 5.5): 30847.28
    ACD/LogD (pH 7.4): 6.01
    ACD/BCF (pH 7.4): 21664.86
    ACD/KOC (pH 7.4): 44100.26
    Polar Surface Area: 27 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 35.9±7.0 dyne/cm
    Molar Volume: 319.6±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) =  7.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  487.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.51E-010  (Modified Grain method)
        Subcooled liquid VP: 5.55E-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):  0.007163
           log Kow used: 7.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0029833 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.88E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.642E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.05  (KowWin est)
      Log Kaw used:  -5.114  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.164
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9370
       Biowin2 (Non-Linear Model)     :   0.9700
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5461  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5714  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0894
       Biowin6 (MITI Non-Linear Model):   0.0380
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5929
     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):  7.4E-006 Pa (5.55E-008 mm Hg)
      Log Koa (Koawin est  ): 12.164
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.405 
           Octanol/air (Koa) model:  0.358 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.936 
           Mackay model           :  0.97 
           Octanol/air (Koa) model:  0.966 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 168.9959 E-12 cm3/molecule-sec
          Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.759 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.801E+005
          Log Koc:  5.447 
    
     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 = 4.745 (BCF = 5.563e+004)
           log Kow used: 7.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       5714  hours   (238.1 days)
        Half-Life from Model Lake : 6.249E+004  hours   (2604 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.87  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.09  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       0.0219          1.52         1000       
       Water     2.1             900          1000       
       Soil      29.7            1.8e+003     1000       
       Sediment  68.2            8.1e+003     0          
         Persistence Time: 3.07e+003 hr
    
    
    
    
                        

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