ChemSpider 2D Image | N-(2,5-Dimethylphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide | C24H31N3O

N-(2,5-Dimethylphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide

  • Molecular FormulaC24H31N3O
  • Average mass377.522 Da
  • Monoisotopic mass377.246704 Da
  • ChemSpider ID975373

  • Double-bond stereo - Double-bond stereo

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

1-Piperazinepropanamide, N-(2,5-dimethylphenyl)-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
N-(2,5-Dimethylphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethylphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propanamide [ACD/IUPAC Name]
N-(2,5-Diméthylphényl)-3-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}propanamide [French] [ACD/IUPAC Name]
441745-53-5 [RN]
N-(2,5-dimethylphenyl)-3-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]propanamide
N-(2,5-Dimethyl-phenyl)-3-[4-(3-phenyl-allyl)-piperazin-1-yl]-propionamide
N-(2,5-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
N-(2,5-dimethylphenyl)-3-{4-[(2E)-3-phenyl-2-propenyl]-1-piperazinyl}propanamide
N-(2,5-dimethylphenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03086437 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 575.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.7±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 118.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 3.91
    ACD/KOC (pH 5.5): 30.33
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 119.44
    ACD/KOC (pH 7.4): 927.27
    Polar Surface Area: 36 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 342.6±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):  545.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  5.386
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.961E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -14.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6049
   Biowin2 (Non-Linear Model)     :   0.2399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6734  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8003  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0659
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7194
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 17.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  1.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.4009 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 324.0009 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.340 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.769 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.311E+005
      Log Koc:  5.520 

 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 = 1.909 (BCF = 81.04)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+013  hours   (5.616E+011 days)
    Half-Life from Model Lake :  1.47E+014  hours   (6.127E+012 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       1.12e-007       0.675        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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