ChemSpider 2D Image | 2-(4-Cyanophenyl)benzimidazole-6-carboxylic acid | C15H9N3O2

2-(4-Cyanophenyl)benzimidazole-6-carboxylic acid

  • Molecular FormulaC15H9N3O2
  • Average mass263.251 Da
  • Monoisotopic mass263.069489 Da
  • ChemSpider ID11568602

More details:






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

175401-95-3 [RN]
1H-Benzimidazole-5-carboxylic acid, 2-(4-cyanophenyl)- [ACD/Index Name]
2-(4-Cyanophenyl)-1H-benzimidazole-5-carboxylic acid [ACD/IUPAC Name]
2-(4-Cyanophenyl)-1H-benzimidazole-6-carboxylic acid
2-(4-Cyanophenyl)-1H-benzo[d]imidazole-6-carboxylic acid
2-(4-Cyanophenyl)benzimidazole-6-carboxylic acid
2-(4-Cyanphenyl)-1H-benzimidazol-5-carbonsäure [German] [ACD/IUPAC Name]
Acide 2-(4-cyanophényl)-1H-benzimidazole-5-carboxylique [French] [ACD/IUPAC Name]
MFCD20265213 [MDL number]
1H-BENZIMIDAZOLE-6-CARBOXYLICACID, 2-(4-CYANOPHENYL)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 595.6±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 314.0±31.8 °C
Index of Refraction: 1.744
Molar Refractivity: 71.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.99
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 91.8±5.0 dyne/cm
Molar Volume: 176.8±5.0 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):  561.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-012  (Modified Grain method)
    Subcooled liquid VP: 7.53E-010 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):  91.67
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-015  atm-m3/mole
   Group Method:   4.66E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -12.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1061
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4351
   Biowin6 (MITI Non-Linear Model):   0.1745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4336
 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):  1E-007 Pa (7.53E-010 mm Hg)
  Log Koa (Koawin est  ): 15.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.9 
       Octanol/air (Koa) model:  295 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3886 E-12 cm3/molecule-sec
      Half-Life =     0.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.9
      Log Koc:  2.326 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.737E+011  hours   (7.236E+009 days)
    Half-Life from Model Lake : 1.895E+012  hours   (7.894E+010 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       8.72e-005       22.5         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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