ChemSpider 2D Image | MFCD00129948 | C14H13N3

MFCD00129948

  • Molecular FormulaC14H13N3
  • Average mass223.273 Da
  • Monoisotopic mass223.110947 Da
  • ChemSpider ID45133

More details:

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

1H-Benzimidazole, 2-(5-ethyl-2-pyridinyl)- [ACD/Index Name]
2-(5-Ethyl-2-pyridinyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(5-Ethyl-2-pyridinyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(5-Éthyl-2-pyridinyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(5-Ethyl-2-pyridyl)benzimidazole
2-(5-Ethylpyridin-2-yl)-1H-benzimidazole
2-(5-Ethyl-pyridin-2-yl)-1H-benzoimidazole
2-(5-ethylpyridin-2-yl)benzimidazole
266-627-9 [EINECS]
67273-43-2 [RN]
More...

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

BRN 0521180 [DBID]
KB 1043 [DBID]
ZINC00333128 [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: 439.9±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 205.6±22.2 °C
Index of Refraction: 1.660
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 93.86
ACD/KOC (pH 5.5): 789.09
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.10
ACD/KOC (pH 7.4): 1236.78
Polar Surface Area: 42 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 186.4±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.69E-007 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):  122.1
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  465.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-011  atm-m3/mole
   Group Method:   1.23E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -8.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5413
   Biowin2 (Non-Linear Model)     :   0.2274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0166
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6078
 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):  3.59E-005 Pa (2.69E-007 mm Hg)
  Log Koa (Koawin est  ): 11.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0836 
       Octanol/air (Koa) model:  0.0787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.751 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4251 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.276E+004
      Log Koc:  4.106 

 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 = 1.493 (BCF = 31.14)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+007  hours   (6.75E+005 days)
    Half-Life from Model Lake : 1.767E+008  hours   (7.364E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00211         3.98         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.223           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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