ChemSpider 2D Image | 3-(5-Ethyl-2-furyl)-N-(4-fluorophenyl)propanamide | C15H16FNO2

3-(5-Ethyl-2-furyl)-N-(4-fluorophenyl)propanamide

  • Molecular FormulaC15H16FNO2
  • Average mass261.291 Da
  • Monoisotopic mass261.116516 Da
  • ChemSpider ID817545

More details:






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

2-Furanpropanamide, 5-ethyl-N-(4-fluorophenyl)- [ACD/Index Name]
3-(5-Ethyl-2-furyl)-N-(4-fluorophenyl)propanamide [ACD/IUPAC Name]
3-(5-Éthyl-2-furyl)-N-(4-fluorophényl)propanamide [French] [ACD/IUPAC Name]
3-(5-Ethyl-2-furyl)-N-(4-fluorphenyl)propanamid [German] [ACD/IUPAC Name]
3-(5-ethylfuran-2-yl)-N-(4-fluorophenyl)propanamide
3-(5-Ethyl-furan-2-yl)-N-(4-fluoro-phenyl)-propionamide
844648-26-6 [RN]

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

ZINC00534441 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 429.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.8±28.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 71.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 384.93
    ACD/KOC (pH 5.5): 2467.27
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 384.93
    ACD/KOC (pH 7.4): 2467.30
    Polar Surface Area: 42 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 219.5±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) =  3.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  402.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  158.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.19E-007  (Modified Grain method)
        Subcooled liquid VP: 7.4E-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):  9.424
           log Kow used: 3.91 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.616 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.13E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.164E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.91  (KowWin est)
      Log Kaw used:  -7.335  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.245
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1326
       Biowin2 (Non-Linear Model)     :   0.0006
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0109  (months      )
       Biowin4 (Primary Survey Model) :   3.5526  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0665
       Biowin6 (MITI Non-Linear Model):   0.0007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6015
     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):  0.000987 Pa (7.4E-006 mm Hg)
      Log Koa (Koawin est  ): 11.245
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00304 
           Octanol/air (Koa) model:  0.0432 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.099 
           Mackay model           :  0.196 
           Octanol/air (Koa) model:  0.775 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 132.4034 E-12 cm3/molecule-sec
          Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.969 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8139
          Log Koc:  3.911 
    
     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 = 2.308 (BCF = 203.5)
           log Kow used: 3.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.375E+005  hours   (3.49E+004 days)
        Half-Life from Model Lake : 9.137E+006  hours   (3.807E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.13  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    25.84  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       0.00541         1.94         1000       
       Water     9.1             1.44e+003    1000       
       Soil      88.7            2.88e+003    1000       
       Sediment  2.19            1.3e+004     0          
         Persistence Time: 2.7e+003 hr
    
    
    
    
                        

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