ChemSpider 2D Image | 2-(4-PHENYL-1-PIPERAZINYL)-N-(4-(TRIFLUOROMETHYL)PHENYL)ACETAMIDE | C19H20F3N3O

2-(4-PHENYL-1-PIPERAZINYL)-N-(4-(TRIFLUOROMETHYL)PHENYL)ACETAMIDE

  • Molecular FormulaC19H20F3N3O
  • Average mass363.377 Da
  • Monoisotopic mass363.155853 Da
  • ChemSpider ID901981

More details:

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

1-Piperazineacetamide, 4-phenyl-N-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(4-PHENYL-1-PIPERAZINYL)-N-(4-(TRIFLUOROMETHYL)PHENYL)ACETAMIDE
2-(4-Phenyl-1-piperazinyl)-N-[4-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Phenyl-1-piperazinyl)-N-[4-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Phényl-1-pipérazinyl)-N-[4-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(4-phenylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
720667-94-7 [RN]
MFCD05150557 [MDL number]
2-(4-Phenylpiperazin-1-yl)-N-(4-(trifluoromethyl)phenyl)acetamide
2-(4-Phenyl-piperazin-1-yl)-N-(4-trifluoromethyl-phenyl)-acetamide
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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: 507.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.5±30.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 128.20
    ACD/KOC (pH 5.5): 758.96
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 490.61
    ACD/KOC (pH 7.4): 2904.43
    Polar Surface Area: 36 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 284.8±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  6.601
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0182
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3414  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6834  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1575
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9763
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  40.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.3013 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.036E+005
      Log Koc:  5.015 

 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 = 1.907 (BCF = 80.71)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.092E+009  hours   (1.288E+008 days)
    Half-Life from Model Lake : 3.373E+010  hours   (1.405E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       7.61e-006       1.29         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.408           3.89e+004    0          
     Persistence Time: 7.4e+003 hr

    Click to predict properties on the Chemicalize site


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