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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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