ChemSpider 2D Image | 2-[6-(4-Butyl-1-piperazinyl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide | C21H26N6O

2-[6-(4-Butyl-1-piperazinyl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide

  • Molecular FormulaC21H26N6O
  • Average mass378.471 Da
  • Monoisotopic mass378.216797 Da
  • ChemSpider ID11627248

More details:

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

1H-Benzimidazole-4-carboxamide, 2-[6-(4-butyl-1-piperazinyl)-3-pyridinyl]- [ACD/Index Name]
2-[6-(4-Butyl-1-piperazinyl)-3-pyridinyl]-1H-benzimidazol-4-carboxamid [German] [ACD/IUPAC Name]
2-[6-(4-Butyl-1-piperazinyl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide [ACD/IUPAC Name]
2-[6-(4-Butyl-1-pipérazinyl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide [French] [ACD/IUPAC Name]
Kinome_1540

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

Density: 1.2±0.1 g/cm3
Boiling Point: 674.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 361.7±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 110.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 8.46
ACD/KOC (pH 7.4): 126.26
Polar Surface Area: 91 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 306.2±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-016  (Modified Grain method)
    Subcooled liquid VP: 6.76E-013 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):  34.75
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50746 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 :   1.63E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.444E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -20.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3209
   Biowin2 (Non-Linear Model)     :   0.0196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8831  (months      )
   Biowin4 (Primary Survey Model) :   3.1814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2135
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6124
 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):  9.01E-011 Pa (6.76E-013 mm Hg)
  Log Koa (Koawin est  ): 22.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+004 
       Octanol/air (Koa) model:  9.91E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.8767 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.087E+004
      Log Koc:  4.319 

 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 = 1.173 (BCF = 14.91)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.988E+018  hours   (2.912E+017 days)
    Half-Life from Model Lake : 7.623E+019  hours   (3.176E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       2.79e-009       1.52         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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