ChemSpider 2D Image | N-[4-({4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)phenyl]pentanamide | C23H26F3N3O2

N-[4-({4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)phenyl]pentanamide

  • Molecular FormulaC23H26F3N3O2
  • Average mass433.467 Da
  • Monoisotopic mass433.197723 Da
  • ChemSpider ID2228965

More details:

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

N-[4-({4-[3-(Trifluormethyl)phenyl]-1-piperazinyl}carbonyl)phenyl]pentanamid [German] [ACD/IUPAC Name]
N-[4-({4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)phenyl]pentanamide [ACD/IUPAC Name]
N-[4-({4-[3-(Trifluorométhyl)phényl]-1-pipérazinyl}carbonyl)phényl]pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[4-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]carbonyl]phenyl]- [ACD/Index Name]
663185-56-6 [RN]
MFCD04278473
N-(4-{4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE-1-CARBONYL}PHENYL)PENTANAMIDE
N-[4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}carbonyl)phenyl]pentanamide
N-[4-({4-[3-(trifluoromethyl)phenyl]piperazino}carbonyl)phenyl]pentanamide
N-[4-({4-[3-(trifluoromethyl)phenyl]piperazinyl}carbonyl)phenyl]pentanamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 615.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 326.1±31.5 °C
    Index of Refraction: 1.566
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 783.42
    ACD/KOC (pH 5.5): 4102.97
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 783.57
    ACD/KOC (pH 7.4): 4103.76
    Polar Surface Area: 53 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 345.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-012  (Modified Grain method)
    Subcooled liquid VP: 6.7E-010 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):  0.7436
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.301E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3442
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0636
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9373
 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):  8.93E-008 Pa (6.7E-010 mm Hg)
  Log Koa (Koawin est  ): 14.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.6 
       Octanol/air (Koa) model:  219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9432 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.563E+005
      Log Koc:  5.194 

 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 = 2.371 (BCF = 234.9)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.548E+009  hours   (1.895E+008 days)
    Half-Life from Model Lake : 4.962E+010  hours   (2.067E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000935        3.62         1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.72            3.89e+004    0          
     Persistence Time: 7.94e+003 hr

    Click to predict properties on the Chemicalize site


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