ChemSpider 2D Image | 3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-ethylphenyl)-2,5-pyrrolidinedione | C24H27N3O4

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

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID2185076

More details:

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-ethylphenyl)- [ACD/Index Name]
3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-ethylphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-1-(4-ethylphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-1-(4-éthylphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
3-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(4-ethylphenyl)pyrrolidine-2,5-dione
3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-1-(4-ethyl-phenyl)-pyrrolidine-2,5-dione
3-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]-1-(4-ethylphenyl)azolidine-2,5-dione
370870-76-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03450377 [DBID]
EU-0081905 [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: 635.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.2±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 115.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.64
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.31
    ACD/KOC (pH 7.4): 189.14
    Polar Surface Area: 62 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 321.5±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-014  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  569.3
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7518.1 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 :   8.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.078E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -12.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5037
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6659  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5756  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5322
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2864
 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):  2.15E-009 Pa (1.61E-011 mm Hg)
  Log Koa (Koawin est  ): 13.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+003 
       Octanol/air (Koa) model:  3.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 508.9495 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.131 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    :  591.4
      Log Koc:  2.772 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+011  hours   (6.063E+009 days)
    Half-Life from Model Lake : 1.588E+012  hours   (6.615E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00542         0.429        1000       
   Water     51.9            4.32e+003    1000       
   Soil      48              8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 1.37e+003 hr

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