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

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

  • Molecular FormulaC19H20F3N3O
  • Average mass363.377 Da
  • Monoisotopic mass363.155853 Da
  • ChemSpider ID1723938

More details:

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

1-Piperazinecarboxamide, 4-(phenylmethyl)-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
4-Benzyl-N-[3-(trifluormethyl)phenyl]-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-Benzyl-N-[3-(trifluoromethyl)phenyl]-1-piperazinecarboxamide [ACD/IUPAC Name]
4-Benzyl-N-[3-(trifluorométhyl)phényl]-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
[4-benzylpiperazinyl]-N-[3-(trifluoromethyl)phenyl]carboxamide
4-benzyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

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

TimTec1_004099 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.4±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 40.86
ACD/KOC (pH 5.5): 309.25
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 203.51
ACD/KOC (pH 7.4): 1540.41
Polar Surface Area: 36 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 279.0±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.86  (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):  4.009
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.606E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -11.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0230
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6504  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3045
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3668
 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  ): 14.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0806 
       Octanol/air (Koa) model:  132 
   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 =  50.7750 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.528 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    :  8.024E+004
      Log Koc:  4.904 

 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 = 2.102 (BCF = 126.5)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.637E+009  hours   (2.349E+008 days)
    Half-Life from Model Lake : 6.149E+010  hours   (2.562E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       1.77e-006       5.06         1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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