ChemSpider 2D Image | 1-Benzyl-2-(2-pyridinyl)-1H-benzimidazole | C19H15N3

1-Benzyl-2-(2-pyridinyl)-1H-benzimidazole

  • Molecular FormulaC19H15N3
  • Average mass285.342 Da
  • Monoisotopic mass285.126587 Da
  • ChemSpider ID697362

More details:

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

1-Benzyl-2-(2-pyridinyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Benzyl-2-(2-pyridinyl)-1H-benzimidazole [ACD/IUPAC Name]
1-Benzyl-2-(2-pyridinyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Benzyl-2-(pyridin-2-yl)-1H-benzimidazole
1H-Benzimidazole, 1-(phenylmethyl)-2-(2-pyridinyl)- [ACD/Index Name]
1-benzyl-2-(2-pyridyl)benzimidazole
1-benzyl-2-pyridin-2-yl-1H-benzoimidazole
CHEMBL373247
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373247/

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

BAS 00631457 [DBID]
ZINC00302074 [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: 514.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.8±30.7 °C
Index of Refraction: 1.657
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 429.21
ACD/KOC (pH 5.5): 2586.47
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 477.59
ACD/KOC (pH 7.4): 2878.01
Polar Surface Area: 31 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 244.6±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-010  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  5.039
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.241E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -8.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5852
   Biowin2 (Non-Linear Model)     :   0.2927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1191
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4474
 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):  5.28E-006 Pa (3.96E-008 mm Hg)
  Log Koa (Koawin est  ): 12.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9625 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.901E+005
      Log Koc:  5.463 

 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 = 2.430 (BCF = 269.3)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+007  hours   (6.5E+005 days)
    Half-Life from Model Lake : 1.702E+008  hours   (7.091E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.013           3.72         1000       
   Water     11.4            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.16            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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