ChemSpider 2D Image | N-(3-Fluorophenyl)-1-(2-furoyl)-4-piperidinecarboxamide | C17H17FN2O3

N-(3-Fluorophenyl)-1-(2-furoyl)-4-piperidinecarboxamide

  • Molecular FormulaC17H17FN2O3
  • Average mass316.327 Da
  • Monoisotopic mass316.122314 Da
  • ChemSpider ID4964597

More details:

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

4-Piperidinecarboxamide, N-(3-fluorophenyl)-1-(2-furanylcarbonyl)- [ACD/Index Name]
N-(3-Fluorophenyl)-1-(2-furoyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(3-Fluorophényl)-1-(2-furoyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Fluorophenyl)-1-(2-furoyl)piperidine-4-carboxamide
N-(3-Fluorphenyl)-1-(2-furoyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(Furan-2-carbonyl)-piperidine-4-carboxylic acid (3-fluoro-phenyl)-amide
887679-97-2 [RN]
N-(3-fluorophenyl)[1-(2-furylcarbonyl)(4-piperidyl)]carboxamide
N-(3-fluorophenyl)-1-(furan-2-carbonyl)piperidine-4-carboxamide
N-(3-fluorophenyl)-1-(furan-2-ylcarbonyl)piperidine-4-carboxamide

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

ASN 13781066 [DBID]
ZINC04976231 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 530.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.4±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 82.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.63
    ACD/KOC (pH 5.5): 510.68
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.63
    ACD/KOC (pH 7.4): 510.68
    Polar Surface Area: 63 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 240.1±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-010  (Modified Grain method)
    Subcooled liquid VP: 6.52E-008 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):  419
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  434.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.917E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -10.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2073
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9848  (months      )
   Biowin4 (Primary Survey Model) :   3.8157  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1906
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4083
 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):  8.69E-006 Pa (6.52E-008 mm Hg)
  Log Koa (Koawin est  ): 11.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0550 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3202
      Log Koc:  3.505 

 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 = 0.536 (BCF = 3.437)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.125E+008  hours   (2.552E+007 days)
    Half-Life from Model Lake : 6.682E+009  hours   (2.784E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000288        2.92         1000       
   Water     32.2            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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