ChemSpider 2D Image | 2-{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}-N-[4-(trifluoromethoxy)phenyl]propanamide | C23H26F3N3O2

2-{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}-N-[4-(trifluoromethoxy)phenyl]propanamide

  • Molecular FormulaC23H26F3N3O2
  • Average mass433.467 Da
  • Monoisotopic mass433.197723 Da
  • ChemSpider ID10886753

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazineacetamide, α-methyl-4-[(2E)-3-phenyl-2-propen-1-yl]-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
2-{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}-N-[4-(trifluormethoxy)phenyl]propanamid [German] [ACD/IUPAC Name]
2-{4-[(2E)-3-Phenyl-2-propen-1-yl]-1-piperazinyl}-N-[4-(trifluoromethoxy)phenyl]propanamide [ACD/IUPAC Name]
2-{4-[(2E)-3-Phényl-2-propén-1-yl]-1-pipérazinyl}-N-[4-(trifluorométhoxy)phényl]propanamide [French] [ACD/IUPAC Name]
2-{4-[(2E)-3-PHENYLPROP-2-EN-1-YL]PIPERAZIN-1-YL}-N-[4-(TRIFLUOROMETHOXY)PHENYL]PROPANAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 561.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.1±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 20.20
ACD/KOC (pH 5.5): 120.26
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 382.53
ACD/KOC (pH 7.4): 2277.79
Polar Surface Area: 45 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 348.5±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-011  (Modified Grain method)
    Subcooled liquid VP: 4.57E-009 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):  0.4624
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.849E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -13.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0804
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1284  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6594  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2087
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1907
 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):  6.09E-007 Pa (4.57E-009 mm Hg)
  Log Koa (Koawin est  ): 17.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92 
       Octanol/air (Koa) model:  1.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.9665 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 142.5665 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.951 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.900 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.277E+005
      Log Koc:  5.516 

 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 = 2.557 (BCF = 360.5)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.89E+012  hours   (7.875E+010 days)
    Half-Life from Model Lake : 2.062E+013  hours   (8.59E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       3.09e-007       1.29         1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.99            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

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