ChemSpider 2D Image | 1-(4-Ethylbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine | C22H28N2

1-(4-Ethylbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

  • Molecular FormulaC22H28N2
  • Average mass320.471 Da
  • Monoisotopic mass320.225250 Da
  • ChemSpider ID4488641

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Ethylbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-(4-Ethylbenzyl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-(4-Éthylbenzyl)-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-ethylphenyl)methyl]-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-(4-ethylbenzyl)-4-(3-phenyl-2-propen-1-yl)piperazine
1-(4-Ethyl-benzyl)-4-(3-phenyl-allyl)-piperazine
1-(4-ethylbenzyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
1-[(4-ETHYLPHENYL)METHYL]-4-[(2E)-3-PHENYLPROP-2-EN-1-YL]PIPERAZINE
1-[(4-ethylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
414882-02-3 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 463.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 208.7±13.2 °C
    Index of Refraction: 1.598
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 8.63
    ACD/KOC (pH 5.5): 49.39
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 307.36
    ACD/KOC (pH 7.4): 1759.88
    Polar Surface Area: 6 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 306.1±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-006 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):  6.909
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.370E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -8.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3672
   Biowin2 (Non-Linear Model)     :   0.0263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9285  (months      )
   Biowin4 (Primary Survey Model) :   2.7457  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3073
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7641
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 13.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  5.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.3458 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.9458 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.925 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.067 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): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.475E+006
      Log Koc:  6.169 

 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 = 3.030 (BCF = 1072)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+007  hours   (5.926E+005 days)
    Half-Life from Model Lake : 1.551E+008  hours   (6.464E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.00045         0.8          1000       
   Water     6.82            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.6            1.3e+004     0          
     Persistence Time: 3.28e+003 hr

    Click to predict properties on the Chemicalize site


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