ChemSpider 2D Image | 4-Fluoro-N-[2-(4-methyl-1-piperazinyl)-5-(trifluoromethyl)phenyl]benzamide | C19H19F4N3O

4-Fluoro-N-[2-(4-methyl-1-piperazinyl)-5-(trifluoromethyl)phenyl]benzamide

  • Molecular FormulaC19H19F4N3O
  • Average mass381.367 Da
  • Monoisotopic mass381.146423 Da
  • ChemSpider ID1009006

More details:

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

4-Fluor-N-[2-(4-methyl-1-piperazinyl)-5-(trifluormethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[2-(4-methyl-1-piperazinyl)-5-(trifluoromethyl)phenyl]benzamide [ACD/IUPAC Name]
4-Fluoro-N-[2-(4-méthyl-1-pipérazinyl)-5-(trifluorométhyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-[2-(4-methyl-1-piperazinyl)-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
(4-fluorophenyl)-N-[2-(4-methylpiperazinyl)-5-(trifluoromethyl)phenyl]carboxamide
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
514199-61-2 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 398.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.8±27.9 °C
Index of Refraction: 1.565
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 13.28
ACD/KOC (pH 5.5): 72.33
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 410.94
ACD/KOC (pH 7.4): 2238.46
Polar Surface Area: 36 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 289.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 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):  1.772
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.352E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -11.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9648
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8727  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6660  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2591
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1091
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 15.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6373 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.272E+004
      Log Koc:  4.797 

 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 = 2.323 (BCF = 210.3)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.999E+010  hours   (8.329E+008 days)
    Half-Life from Model Lake : 2.181E+011  hours   (9.086E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       9.56e-007       4.16         1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.06e+003 hr

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