ChemSpider 2D Image | 4-[2-(1H-Benzimidazol-2-yl)ethyl]aniline | C15H15N3

4-[2-(1H-Benzimidazol-2-yl)ethyl]aniline

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID669687

More details:






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

313524-30-0 [RN]
4-[2-(1H-1,3-benzodiazol-2-yl)ethyl]aniline
4-[2-(1H-Benzimidazol-2-yl)ethyl]anilin [German] [ACD/IUPAC Name]
4-[2-(1H-Benzimidazol-2-yl)ethyl]aniline [ACD/IUPAC Name]
4-[2-(1H-Benzimidazol-2-yl)éthyl]aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[2-(1H-benzimidazol-2-yl)ethyl]- [ACD/Index Name]
{4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl}amine
4-(2-(1H-benzo[d]imidazol-2-yl)ethyl)aniline
4-(2-benzimidazol-2-ylethyl)phenylamine
4-[2-(1 H -Benzoimidazol-2-yl)-ethyl]-phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03421307 [DBID]
ChemDiv3_000346 [DBID]
MFCD00608303 [DBID]
ZINC00241733 [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: 522.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 302.6±12.6 °C
    Index of Refraction: 1.714
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 11.52
    ACD/KOC (pH 5.5): 125.35
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.10
    ACD/KOC (pH 7.4): 621.35
    Polar Surface Area: 55 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 190.9±3.0 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) =  3.06
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  200.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.01E-009  (Modified Grain method)
        Subcooled liquid VP: 7.12E-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):  67.18
           log Kow used: 3.06 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  31.024 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 :   1.53E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.694E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.06  (KowWin est)
      Log Kaw used:  -9.204  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.264
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5102
       Biowin2 (Non-Linear Model)     :   0.2472
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3901  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2599  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1972
       Biowin6 (MITI Non-Linear Model):   0.0078
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4487
     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):  9.49E-006 Pa (7.12E-008 mm Hg)
      Log Koa (Koawin est  ): 12.264
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.316 
           Octanol/air (Koa) model:  0.451 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.919 
           Mackay model           :  0.962 
           Octanol/air (Koa) model:  0.973 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 222.8997 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.576 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3679
          Log Koc:  3.566 
    
     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 = 1.659 (BCF = 45.62)
           log Kow used: 3.06 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.895E+007  hours   (2.456E+006 days)
        Half-Life from Model Lake : 6.431E+008  hours   (2.68E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.23  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.11  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       0.00196         1.15         1000       
       Water     12.9            900          1000       
       Soil      86.8            1.8e+003     1000       
       Sediment  0.335           8.1e+003     0          
         Persistence Time: 1.74e+003 hr
    
    
    
    
                        

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