ChemSpider 2D Image | 4-(1-Butyl-1H-benzimidazol-2-yl)aniline | C17H19N3

4-(1-Butyl-1H-benzimidazol-2-yl)aniline

  • Molecular FormulaC17H19N3
  • Average mass265.353 Da
  • Monoisotopic mass265.157898 Da
  • ChemSpider ID2149160

More details:

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

4-(1-Butyl-1H-benzimidazol-2-yl)anilin [German] [ACD/IUPAC Name]
4-(1-Butyl-1H-benzimidazol-2-yl)aniline [ACD/IUPAC Name]
4-(1-Butyl-1H-benzimidazol-2-yl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(1-butyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
325735-79-3 [RN]
4-(1-butylbenzimidazol-2-yl)aniline
4-(1-butylbenzimidazol-2-yl)phenylamine

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

Enamine_000379 [DBID]
EU-0045783 [DBID]
ZINC01926944 [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: 469.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.5±29.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 82.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 68.79
    ACD/KOC (pH 5.5): 469.36
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 295.83
    ACD/KOC (pH 7.4): 2018.40
    Polar Surface Area: 44 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 44.6±7.0 dyne/cm
    Molar Volume: 232.2±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-009  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  6.092
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.534E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -7.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4959
   Biowin2 (Non-Linear Model)     :   0.3052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0206
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5245
 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):  1.07E-005 Pa (8.04E-008 mm Hg)
  Log Koa (Koawin est  ): 11.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3210 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.225E+004
      Log Koc:  4.088 

 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 = 2.459 (BCF = 287.5)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.919E+006  hours   (7.996E+004 days)
    Half-Life from Model Lake : 2.093E+007  hours   (8.723E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0717          1.79         1000       
   Water     18.8            360          1000       
   Soil      78.1            720          1000       
   Sediment  2.98            3.24e+003    0          
     Persistence Time: 627 hr

    Click to predict properties on the Chemicalize site


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