ChemSpider 2D Image | 5-(2-Fluorophenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-furamide | C22H22FN3O2

5-(2-Fluorophenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-furamide

  • Molecular FormulaC22H22FN3O2
  • Average mass379.427 Da
  • Monoisotopic mass379.169617 Da
  • ChemSpider ID4154614

More details:

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

2-Furancarboxamide, 5-(2-fluorophenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
5-(2-Fluorophenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-furamide [ACD/IUPAC Name]
5-(2-Fluorophényl)-N-[4-(4-méthyl-1-pipérazinyl)phényl]-2-furamide [French] [ACD/IUPAC Name]
5-(2-Fluorphenyl)-N-[4-(4-methyl-1-piperazinyl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
5-(2-FLUOROPHENYL)-N-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]FURAN-2-CARBOXAMIDE
5-(2-fluorophenyl)-N-[4-(4-methylpiperazino)phenyl]-2-furamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 480.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.3±28.7 °C
Index of Refraction: 1.616
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 9.91
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 56.05
ACD/KOC (pH 7.4): 459.77
Polar Surface Area: 49 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 303.9±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-009 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):  3.822
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.438 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -13.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4435
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2808
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3954
 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):  2.24E-007 Pa (1.68E-009 mm Hg)
  Log Koa (Koawin est  ): 17.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.4 
       Octanol/air (Koa) model:  4.23E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.6671 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.8E+005
      Log Koc:  5.255 

 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 = 2.032 (BCF = 107.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.263E+012  hours   (9.429E+010 days)
    Half-Life from Model Lake : 2.469E+013  hours   (1.029E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       7.4e-007        1.09         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

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