ChemSpider 2D Image | (4-Aminophenyl)(4-cinnamylpiperazin-1-yl)methanone | C20H23N3O

(4-Aminophenyl)(4-cinnamylpiperazin-1-yl)methanone

  • Molecular FormulaC20H23N3O
  • Average mass321.416 Da
  • Monoisotopic mass321.184113 Da
  • ChemSpider ID4646162

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-Aminophenyl)(4-cinnamylpiperazin-1-yl)methanone
(4-Aminophenyl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
(4-Aminophenyl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(4-Aminophényl){4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
1608541-19-0 [RN]
Methanone, (4-aminophenyl)[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]
(4-aminophenyl)(4-(3-phenylallyl)piperazin-1-yl)methanone
(4-Aminophenyl)[4-(3-phenyl-2-propenyl)piperazino] methanone
(4-Aminophenyl)[4-(3-phenyl-2-propenyl)piperazino]methanone
(4-aminophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 548.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.6±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 99.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 2.60
    ACD/KOC (pH 5.5): 39.04
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 17.89
    ACD/KOC (pH 7.4): 268.34
    Polar Surface Area: 50 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 274.3±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-010  (Modified Grain method)
    Subcooled liquid VP: 6.06E-008 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):  231.8
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  857.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -14.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.2324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0669  (months      )
   Biowin4 (Primary Survey Model) :   3.1979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1453
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3263
 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):  8.08E-006 Pa (6.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  6.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.8373 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.4373 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.818 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.075 Min (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 =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.808E+004
      Log Koc:  4.257 

 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 = 0.741 (BCF = 5.506)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.63E+013  hours   (6.791E+011 days)
    Half-Life from Model Lake : 1.778E+014  hours   (7.409E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.04e-008       0.754        1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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