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Search term: MF = 'C_{26}H_{23}FN_{4}O_{3}'
ChemSpider 2D Image | N-[(1Z)-1-[5-(4-Fluorophenyl)-2-furyl]-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-propen-2-yl]benzamide | C26H23FN4O3

N-[(1Z)-1-[5-(4-Fluorophenyl)-2-furyl]-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-propen-2-yl]benzamide

  • Molecular FormulaC26H23FN4O3
  • Average mass458.484 Da
  • Monoisotopic mass458.175415 Da
  • ChemSpider ID4668975

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(Z)-2-[5-(4-fluorophenyl)-2-furanyl]-1-[[[3-(1H-imidazol-1-yl)propyl]amino]carbonyl]ethenyl]- [ACD/Index Name]
N-[(1Z)-1-[5-(4-Fluorophenyl)-2-furyl]-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-propen-2-yl]benzamide [ACD/IUPAC Name]
N-[(1Z)-1-[5-(4-Fluorophényl)-2-furyl]-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
N-[(1Z)-1-[5-(4-Fluorophenyl)-2-furyl]-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxoprop-1-en-2-yl]benzamide
N-[(1Z)-1-[5-(4-Fluorphenyl)-2-furyl]-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
(2Z)-3-[5-(4-fluorophenyl)(2-furyl)]-N-(3-imidazolylpropyl)-2-(phenylcarbonylamino)prop-2-enamide
935550-82-6 [RN]
N-[(1Z)-1-[5-(4-fluorophenyl)furan-2-yl]-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxoprop-1-en-2-yl]benzamide
N-[(Z)-1-[5-(4-fluorophenyl)furan-2-yl]-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
N-[2-[5-(4-fluorophenyl)-2-furyl]-1-({[3-(1H-imidazol-1-yl)propyl]amino}carbonyl)vinyl]benzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 793.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 115.4±3.0 kJ/mol
    Flash Point: 433.5±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 128.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 3.02
    ACD/KOC (pH 5.5): 29.22
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 63.43
    ACD/KOC (pH 7.4): 614.04
    Polar Surface Area: 89 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 365.5±7.0 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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-018  (Modified Grain method)
    Subcooled liquid VP: 1.3E-014 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):  0.1696
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.878E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -13.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2677
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6926  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1118
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4131
 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):  1.73E-012 Pa (1.3E-014 mm Hg)
  Log Koa (Koawin est  ): 18.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+006 
       Octanol/air (Koa) model:  5.02E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7799 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.64E+006
      Log Koc:  6.215 

 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 = 2.807 (BCF = 641.8)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.889E+012  hours   (1.204E+011 days)
    Half-Life from Model Lake : 3.151E+013  hours   (1.313E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.0135          1.78         1000       
   Water     5.18            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  9.11            3.89e+004    0          
     Persistence Time: 5.37e+003 hr

    Click to predict properties on the Chemicalize site


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