ChemSpider 2D Image | 1-(4-Ethoxy-phenyl)-3-[4-(3-phenyl-allyl)-piperazin-1-yl]-pyrrolidine-2,5-dione | C25H29N3O3

1-(4-Ethoxy-phenyl)-3-[4-(3-phenyl-allyl)-piperazin-1-yl]-pyrrolidine-2,5-dione

  • Molecular FormulaC25H29N3O3
  • Average mass419.516 Da
  • Monoisotopic mass419.220886 Da
  • ChemSpider ID4656305

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-Ethoxy-phenyl)-3-[4-(3-phenyl-allyl)-piperazin-1-yl]-pyrrolidine-2,5-dione
1-(4-Ethoxyphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(4-Ethoxyphenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Éthoxyphényl)-3-{4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-ethoxyphenyl)-3-[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]
1-(4-ethoxyphenyl)-3-[4-(3-phenyl-2-propen-1-yl)-1-piperazinyl]-2,5-pyrrolidinedione
1-(4-ethoxyphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
1-(4-ethoxyphenyl)-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyrrolidine-2,5-dione
2,5-pyrrolidinedione, 1-(4-ethoxyphenyl)-3-[4-[(2E)-3-phenyl-2-propenyl]-1-piperazinyl]-

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

BAS 00417478 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 642.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 342.1±31.5 °C
    Index of Refraction: 1.621
    Molar Refractivity: 121.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 2.92
    ACD/KOC (pH 5.5): 29.61
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 57.77
    ACD/KOC (pH 7.4): 586.19
    Polar Surface Area: 53 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 346.1±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.95E-011 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):  24.04
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.162E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3973
   Biowin2 (Non-Linear Model)     :   0.0340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7264  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7485  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2137
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5116
 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):  2.6E-009 Pa (1.95E-011 mm Hg)
  Log Koa (Koawin est  ): 15.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+003 
       Octanol/air (Koa) model:  724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.6011 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 302.2011 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.141 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.483 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.804E+004
      Log Koc:  4.892 

 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 = 1.089 (BCF = 12.26)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.932E+011  hours   (2.888E+010 days)
    Half-Life from Model Lake : 7.562E+012  hours   (3.151E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.000486        0.716        1000       
   Water     15.7            4.32e+003    1000       
   Soil      84.2            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 3.93e+003 hr

    Click to predict properties on the Chemicalize site


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