ChemSpider 2D Image | 3-(4-{4-nitrophenyl}piperazin-1-yl)-1-phenylpyrrolidine-2,5-dione | C20H20N4O4

3-(4-{4-nitrophenyl}piperazin-1-yl)-1-phenylpyrrolidine-2,5-dione

  • Molecular FormulaC20H20N4O4
  • Average mass380.397 Da
  • Monoisotopic mass380.148468 Da
  • ChemSpider ID2105766

More details:

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

2,5-Pyrrolidinedione, 3-[4-(4-nitrophenyl)-1-piperazinyl]-1-phenyl- [ACD/Index Name]
3-(4-{4-nitrophenyl}piperazin-1-yl)-1-phenylpyrrolidine-2,5-dione
3-[4-(4-Nitrophenyl)-1-piperazinyl]-1-phenyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[4-(4-Nitrophenyl)-1-piperazinyl]-1-phenyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(4-Nitrophényl)-1-pipérazinyl]-1-phényl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
3-[4-(4-Nitro-phenyl)-piperazin-1-yl]-1-phenyl-pyrrolidine-2,5-dione
293766-09-3 [RN]
3-[4-(4-nitrophenyl)piperazinyl]-1-phenylazolidine-2,5-dione

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

BAS 00126159 [DBID]
CBDivE_000709 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 653.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.2±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.53
    ACD/KOC (pH 5.5): 525.85
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 44.84
    ACD/KOC (pH 7.4): 529.48
    Polar Surface Area: 90 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 275.2±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-013  (Modified Grain method)
    Subcooled liquid VP: 5.75E-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):  148
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.492 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 :   3.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.073E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -12.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0210
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7013  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6194  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5918
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7290
 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):  7.67E-009 Pa (5.75E-011 mm Hg)
  Log Koa (Koawin est  ): 14.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  391 
       Octanol/air (Koa) model:  29.4 
   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 = 174.9921 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.485E+004
      Log Koc:  4.172 

 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 = 0.244 (BCF = 1.752)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.291E+011  hours   (1.371E+010 days)
    Half-Life from Model Lake :  3.59E+012  hours   (1.496E+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       0.00071         1.47         1000       
   Water     43.5            4.32e+003    1000       
   Soil      56.4            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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