ChemSpider 2D Image | (2E)-1-[4-(4-Aminophenyl)-1-piperazinyl]-3-phenyl-2-propen-1-one | C19H21N3O

(2E)-1-[4-(4-Aminophenyl)-1-piperazinyl]-3-phenyl-2-propen-1-one

  • Molecular FormulaC19H21N3O
  • Average mass307.389 Da
  • Monoisotopic mass307.168457 Da
  • ChemSpider ID12956056

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[4-(4-Aminophenyl)-1-piperazinyl]-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[4-(4-Aminophenyl)-1-piperazinyl]-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[4-(4-Aminophényl)-1-pipérazinyl]-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[4-(4-aminophenyl)-1-piperazinyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-1-[4-(4-aminophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
(4-{4-[(2E)-3-phenylprop-2-enoyl]piperazin-1-yl}phenyl)amine
(E)-1-[4-(4-aminophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
[4-(4-cinnamoylpiperazin-1-yl)phenyl]amine
1-[4-(4-Amino-phenyl)-piperazin-1-yl]-3-phenyl-propenone
4-(4-cinnamoyl-1-piperazinyl)aniline
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 583.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.8±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.80
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 15.46
    ACD/KOC (pH 7.4): 227.48
    Polar Surface Area: 50 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 255.2±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  121
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  329.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.516E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -13.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5004
   Biowin2 (Non-Linear Model)     :   0.2698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0979  (months      )
   Biowin4 (Primary Survey Model) :   3.2182  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1530
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3523
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 16.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  3.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.5284 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 268.1884 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.003 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.715 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.195E+004
      Log Koc:  4.504 

 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 = 1.070 (BCF = 11.75)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.355E+012  hours   (1.398E+011 days)
    Half-Life from Model Lake :  3.66E+013  hours   (1.525E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       2.09e-008       0.932        1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement