ChemSpider 2D Image | N-[2-(1H-Benzimidazol-2-yl)ethyl]-2,6-difluorobenzamide | C16H13F2N3O

N-[2-(1H-Benzimidazol-2-yl)ethyl]-2,6-difluorobenzamide

  • Molecular FormulaC16H13F2N3O
  • Average mass301.291 Da
  • Monoisotopic mass301.102661 Da
  • ChemSpider ID656974

More details:

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

Benzamide, N-[2-(1H-benzimidazol-2-yl)ethyl]-2,6-difluoro- [ACD/Index Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2,6-difluorbenzamid [German] [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)ethyl]-2,6-difluorobenzamide [ACD/IUPAC Name]
N-[2-(1H-Benzimidazol-2-yl)éthyl]-2,6-difluorobenzamide [French] [ACD/IUPAC Name]
727661-70-3 [RN]
MFCD04459226
N-(2-(1H-benzo[d]imidazol-2-yl)ethyl)-2,6-difluorobenzamide
N-(2-benzimidazol-2-ylethyl)(2,6-difluorophenyl)carboxamide
N-[2-(1H-Benzoimidazol-2-yl)-ethyl]-2,6-difluoro-benzamide

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

A3715/0157374 [DBID]
ZINC00201095 [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: 518.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.5±30.1 °C
    Index of Refraction: 1.637
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 14.62
    ACD/KOC (pH 5.5): 180.55
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.57
    ACD/KOC (pH 7.4): 463.85
    Polar Surface Area: 58 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 221.1±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  30.26
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -11.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7511
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5904  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0284
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4956
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 14.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  140 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6025 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9905
      Log Koc:  3.996 

 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 = 1.645 (BCF = 44.14)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+010  hours   (8.767E+008 days)
    Half-Life from Model Lake : 2.295E+011  hours   (9.564E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       6.38e-005       2.48         1000       
   Water     6.54            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.62e+003 hr

    Click to predict properties on the Chemicalize site


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