ChemSpider 2D Image | 3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-butoxyphenyl)-2,5-pyrrolidinedione | C26H31N3O5

3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-butoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC26H31N3O5
  • Average mass465.541 Da
  • Monoisotopic mass465.226379 Da
  • ChemSpider ID2144036

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

2,5-Pyrrolidinedione, 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-butoxyphenyl)- [ACD/Index Name]
3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-butoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-butoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-1-(4-butoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-1-(4-butoxy-phenyl)-pyrrolidine-2,5-dione
3-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)piperazinyl]-1-(4-butoxyphenyl)azolidine-2,5-dione
312504-79-3 [RN]
AC1MFBD7
AGN-PC-0KM9DV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1914/0080476 [DBID]
AG-205/37224024 [DBID]
BAS 01044431 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 669.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.4±3.0 kJ/mol
    Flash Point: 358.7±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 126.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 5.46
    ACD/KOC (pH 5.5): 55.34
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 65.69
    ACD/KOC (pH 7.4): 666.28
    Polar Surface Area: 72 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 362.2±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-015  (Modified Grain method)
    Subcooled liquid VP: 1.88E-012 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):  109
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1104.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -13.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3390
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8836  (months      )
   Biowin4 (Primary Survey Model) :   2.9268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2641
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2264
 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):  2.51E-010 Pa (1.88E-012 mm Hg)
  Log Koa (Koawin est  ): 14.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+004 
       Octanol/air (Koa) model:  125 
   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 = 516.3149 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.916 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  843.9
      Log Koc:  2.926 

 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 = 0.235 (BCF = 1.719)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+012  hours   (6.748E+010 days)
    Half-Life from Model Lake : 1.767E+013  hours   (7.362E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0059          0.423        1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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