ChemSpider 2D Image | N-(3-Fluoro-4-methylphenyl)-4-(2-furoyl)-1-piperazinecarboxamide | C17H18FN3O3

N-(3-Fluoro-4-methylphenyl)-4-(2-furoyl)-1-piperazinecarboxamide

  • Molecular FormulaC17H18FN3O3
  • Average mass331.341 Da
  • Monoisotopic mass331.133209 Da
  • ChemSpider ID12724168

More details:






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

1-Piperazinecarboxamide, N-(3-fluoro-4-methylphenyl)-4-(2-furanylcarbonyl)- [ACD/Index Name]
N-(3-Fluor-4-methylphenyl)-4-(2-furoyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(3-Fluoro-4-methylphenyl)-4-(2-furoyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(3-Fluoro-4-méthylphényl)-4-(2-furoyl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Fluoro-4-methylphenyl)-4-(2-furoyl)piperazine-1-carboxamide
4-(Furan-2-carbonyl)-piperazine-1-carboxylic acid (3-fluoro-4-methyl-phenyl)-amide
MFCD08098083
N-(3-FLUORO-4-METHYLPHENYL)-4-(FURAN-2-CARBONYL)PIPERAZINE-1-CARBOXAMIDE
N-(3-fluoro-4-methylphenyl)-4-(furan-2-ylcarbonyl)piperazine-1-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 548.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.5±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.99
ACD/KOC (pH 5.5): 205.95
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.99
ACD/KOC (pH 7.4): 205.95
Polar Surface Area: 66 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 247.5±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-010  (Modified Grain method)
    Subcooled liquid VP: 6.07E-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):  397.4
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.020E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -14.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0446
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9309  (months      )
   Biowin4 (Primary Survey Model) :   3.5200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0401
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1562
 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):  8.09E-006 Pa (6.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  1.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.3989 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2314
      Log Koc:  3.364 

 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 = 0.476 (BCF = 2.996)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+013  hours   (4.189E+011 days)
    Half-Life from Model Lake : 1.097E+014  hours   (4.57E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2e-008          1.87         1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr




                    

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