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Search term: 1137-67-3 (Found by approved synonym)
ChemSpider 2D Image | 2-(3-pyridyl)benzimidazole | C12H9N3

2-(3-pyridyl)benzimidazole

  • Molecular FormulaC12H9N3
  • Average mass195.220 Da
  • Monoisotopic mass195.079651 Da
  • ChemSpider ID216780

More details:

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

1137-67-3 [RN]
1H-Benzimidazole, 2-(3-pyridinyl)- [ACD/Index Name]
2-(3-Pyridinyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(3-Pyridinyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(3-Pyridinyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(3-pyridyl)-1H-benzimidazole
2-(3-pyridyl)benzimidazole
2-(3-Pyridyl)-Benzimidazole
2-(pyridin-3-yl)-1H-1,3-benzodiazole
MFCD00022665 [MDL number]
More...

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

642711_ALDRICH [DBID]
A0950/0044466 [DBID]
BAS 06209456 [DBID]
CCRIS 4693 [DBID]
EU-0035673 [DBID]
MLS000553255 [DBID]
NCIOpen2_000049 [DBID]
NSC62610 [DBID]
SMR000178379 [DBID]
ZINC00050724 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 430.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 207.7±22.2 °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): 1.76
ACD/BCF (pH 5.5): 12.14
ACD/KOC (pH 5.5): 196.07
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.86
ACD/KOC (pH 7.4): 240.05
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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