ChemSpider 2D Image | N-(4-Methylphenyl)-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarboxamide | C19H20F3N3O

N-(4-Methylphenyl)-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarboxamide

  • Molecular FormulaC19H20F3N3O
  • Average mass363.377 Da
  • Monoisotopic mass363.155853 Da
  • ChemSpider ID3715484

More details:

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

1-Piperazinecarboxamide, N-(4-methylphenyl)-4-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-(4-Methylphenyl)-4-[3-(trifluormethyl)phenyl]-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(4-Méthylphényl)-4-[3-(trifluorométhyl)phényl]-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(3-Trifluoromethyl-phenyl)-piperazine-1-carboxylic acid p-tolylamide
MFCD04067619
N-(4-methylphenyl){4-[3-(trifluoromethyl)phenyl]piperazinyl}carboxamide
N-(4-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.6±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: 274.1±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 326.02
    ACD/KOC (pH 5.5): 2190.27
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 326.24
    ACD/KOC (pH 7.4): 2191.77
    Polar Surface Area: 36 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 281.1±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-009  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  0.5934
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081053 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 :   6.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -9.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0965
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5535  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6925  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2155
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8540
 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):  3.72E-005 Pa (2.79E-007 mm Hg)
  Log Koa (Koawin est  ): 14.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0806 
       Octanol/air (Koa) model:  38.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3948 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.574E+004
      Log Koc:  4.981 

 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 = 2.850 (BCF = 708.3)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.76E+008  hours   (7.335E+006 days)
    Half-Life from Model Lake :  1.92E+009  hours   (8.002E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       5.04e-005       2.44         1000       
   Water     3.46            4.32e+003    1000       
   Soil      89.7            8.64e+003    1000       
   Sediment  6.86            3.89e+004    0          
     Persistence Time: 8.71e+003 hr

    Click to predict properties on the Chemicalize site


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