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ChemSpider 2D Image | 2-Benzyl-1-butyl-1H-benzimidazole | C18H20N2

2-Benzyl-1-butyl-1H-benzimidazole

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID2376845

More details:

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

1H-Benzimidazole, 1-butyl-2-(phenylmethyl)- [ACD/Index Name]
2-Benzyl-1-butyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Benzyl-1-butyl-1H-benzimidazole [ACD/IUPAC Name]
2-Benzyl-1-butyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-Benzyl-1-butyl-1H-benzoimidazole
105949-48-2 [RN]
1-butyl-2-benzylbenzimidazole
2-benzyl-1-butyl-1H-benzo[d]imidazole
2-BENZYL-1-BUTYLBENZIMIDAZOLE
MFCD01815858

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

BAS 00942972 [DBID]
ChemDiv3_001375 [DBID]
ZINC02474201 [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: 446.3±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 223.7±22.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 84.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1163.18
    ACD/KOC (pH 5.5): 3836.21
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3868.96
    ACD/KOC (pH 7.4): 12759.92
    Polar Surface Area: 18 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 39.7±7.0 dyne/cm
    Molar Volume: 251.5±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  0.3871
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.226E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9129
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8604  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0926
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2457
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 9.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.1116 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.175E+004
      Log Koc:  4.913 

 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 = 3.543 (BCF = 3491)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      585.7  hours   (24.4 days)
    Half-Life from Model Lake :       6526  hours   (271.9 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.65  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           2.59         1000       
   Water     12.1            360          1000       
   Soil      48.5            720          1000       
   Sediment  39.2            3.24e+003    0          
     Persistence Time: 748 hr

    Click to predict properties on the Chemicalize site


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