Found 2947 results

Search term: MF = 'C_{14}H_{10}FN_{3}O'
ChemSpider 2D Image | N-(2-Fluorophenyl)-1H-benzimidazole-5-carboxamide | C14H10FN3O

N-(2-Fluorophenyl)-1H-benzimidazole-5-carboxamide

  • Molecular FormulaC14H10FN3O
  • Average mass255.247 Da
  • Monoisotopic mass255.080795 Da
  • ChemSpider ID2119715

More details:

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

1H-benzimidazole-5-carboxamide, N-(2-fluorophenyl)-
1H-Benzimidazole-6-carboxamide, N-(2-fluorophenyl)- [ACD/Index Name]
N-(2-Fluorophenyl)-1H-benzimidazole-5-carboxamide
N-(2-Fluorophenyl)-1H-benzimidazole-6-carboxamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-1H-benzimidazole-6-carboxamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-1H-benzimidazol-6-carboxamid [German] [ACD/IUPAC Name]
1H-Benzimidazole-5-carboxamide, N-(2-fluorophenyl)- (9CI)
1H-Benzoimidazole-5-carboxylic acid (2-fluoro-phenyl)-amide
728028-79-3 [RN]
benzimidazol-6-yl-N-(2-fluorophenyl)carboxamide
More...

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

A3864/0164146 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 412.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.5±23.2 °C
    Index of Refraction: 1.731
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.47
    ACD/KOC (pH 5.5): 295.65
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 22.03
    ACD/KOC (pH 7.4): 318.26
    Polar Surface Area: 58 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 178.2±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-011  (Modified Grain method)
    Subcooled liquid VP: 7.17E-009 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):  992.4
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -11.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0262
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1739  (months      )
   Biowin4 (Primary Survey Model) :   3.6984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1625
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4952
 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):  9.56E-007 Pa (7.17E-009 mm Hg)
  Log Koa (Koawin est  ): 12.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14 
       Octanol/air (Koa) model:  2.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0083 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.8
      Log Koc:  2.593 

 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 = 0.515 (BCF = 3.277)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.643E+009  hours   (4.018E+008 days)
    Half-Life from Model Lake : 1.052E+011  hours   (4.383E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000157        6.94         1000       
   Water     32.8            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement