ChemSpider 2D Image | N-(4-Fluorophenyl)-1H-benzimidazol-2-amine | C13H10FN3

N-(4-Fluorophenyl)-1H-benzimidazol-2-amine

  • Molecular FormulaC13H10FN3
  • Average mass227.237 Da
  • Monoisotopic mass227.085876 Da
  • ChemSpider ID806219

More details:






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

1H-Benzimidazol-2-amine, N-(4-fluorophenyl)- [ACD/Index Name]
N-(4-Fluorophenyl)-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-(4-Fluorophényl)-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
(1H-Benzoimidazol-2-yl)-(4-fluoro-phenyl)-amine
631843-21-5 [RN]
c13h10fn3
N-(4-fluorophenyl)-1H-benzo[d]imidazol-2-amine
N-(Benzimidazol-2-yl)-4-fluoroaniline

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

Density: 1.4±0.1 g/cm3
Boiling Point: 408.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.8±29.3 °C
Index of Refraction: 1.730
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 15.03
ACD/KOC (pH 5.5): 130.16
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 121.13
ACD/KOC (pH 7.4): 1049.11
Polar Surface Area: 41 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 165.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  48.53
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.163E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -8.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4044
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1551  (months      )
   Biowin4 (Primary Survey Model) :   3.4250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0385
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 11.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.4675 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1995
      Log Koc:  3.300 

 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 = 1.836 (BCF = 68.48)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+007  hours   (4.409E+005 days)
    Half-Life from Model Lake : 1.154E+008  hours   (4.81E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000794        1.03         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.498           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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