ChemSpider 2D Image | ABT724 | C17H19N5

ABT724

  • Molecular FormulaC17H19N5
  • Average mass293.366 Da
  • Monoisotopic mass293.164032 Da
  • ChemSpider ID4204515

More details:






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

1H-Benzimidazole, 2-[[4-(2-pyridinyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-1H-benzimidazole
2-{[4-(2-Pyridinyl)-1-piperazinyl]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{[4-(2-Pyridinyl)-1-piperazinyl]methyl}-1H-benzimidazole [ACD/IUPAC Name]
2-{[4-(2-Pyridinyl)-1-pipérazinyl]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-benzimidazole
4WV2575JWT
70006-24-5 [RN]
ABT724
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 548.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.6±30.1 °C
    Index of Refraction: 1.688
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): -0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 2.74
    ACD/KOC (pH 7.4): 39.93
    Polar Surface Area: 48 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 67.2±3.0 dyne/cm
    Molar Volume: 230.0±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) =  1.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  516.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  220.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.32E-011  (Modified Grain method)
        Subcooled liquid VP: 1.02E-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):  3949
           log Kow used: 1.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.6877e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.79E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.133E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.80  (KowWin est)
      Log Kaw used:  -14.136  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.936
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0428
       Biowin2 (Non-Linear Model)     :   0.0007
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8271  (months      )
       Biowin4 (Primary Survey Model) :   2.8297  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2749
       Biowin6 (MITI Non-Linear Model):   0.0018
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.9234
     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):  1.36E-006 Pa (1.02E-008 mm Hg)
      Log Koa (Koawin est  ): 15.936
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.21 
           Octanol/air (Koa) model:  2.12E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.988 
           Mackay model           :  0.994 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 234.6868 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.547 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.113E+004
          Log Koc:  4.047 
    
     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 = 0.688 (BCF = 4.873)
           log Kow used: 1.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.602E+012  hours   (2.334E+011 days)
        Half-Life from Model Lake : 6.112E+013  hours   (2.547E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.10  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.00  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       1.81e-007       1.09         1000       
       Water     27.7            1.44e+003    1000       
       Soil      72.2            2.88e+003    1000       
       Sediment  0.0886          1.3e+004     0          
         Persistence Time: 1.71e+003 hr
    
    
    
    
                        

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