ChemSpider 2D Image | 2-pyridyl-benzimidazole | C12H9N3

2-pyridyl-benzimidazole

  • Molecular FormulaC12H9N3
  • Average mass195.220 Da
  • Monoisotopic mass195.079651 Da
  • ChemSpider ID63985

More details:






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

1137-68-4 [RN]
1H-Benzimidazole, 2-(2-pyridinyl)- [ACD/Index Name]
2-(2′-Pyridyl)benzimidazole
2-(2-Pyridinyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(2-Pyridinyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(2-Pyridinyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(2-Pyridyl)benzimidazole
2-(pyridin-2-yl)-1H-benzimidazole
2-(Pyridin-2-yl)-1H-benzo[d]imidazole
214-508-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

155101_ALDRICH [DBID]
MLS000554415 [DBID]
NSC 110942 [DBID]
NSC 32814 [DBID]
NSC110942 [DBID]
NSC32814 [DBID]
SMR000146732 [DBID]
ZERO/001171 [DBID]
ZINC00225950 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 428.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 206.8±19.5 °C
Index of Refraction: 1.699
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 26.74
ACD/KOC (pH 5.5): 350.83
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.90
ACD/KOC (pH 7.4): 405.38
Polar Surface Area: 42 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 153.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 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):  1317
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4694.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-011  atm-m3/mole
   Group Method:   7.39E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.807E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -8.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5000
   Biowin2 (Non-Linear Model)     :   0.1976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1636
   Biowin6 (MITI Non-Linear Model):   0.0686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7137
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  0.458 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1834 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4079
      Log Koc:  3.611 

 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 = 0.694 (BCF = 4.941)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.223E+007  hours   (9.262E+005 days)
    Half-Life from Model Lake : 2.425E+008  hours   (1.01E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.000762        4.06         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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