ChemSpider 2D Image | 1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)-1-piperazinyl]-2,5-pyrrolidinedione | C24H28N4O6

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)-1-piperazinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC24H28N4O6
  • Average mass468.502 Da
  • Monoisotopic mass468.200897 Da
  • ChemSpider ID2130625

More details:

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

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[2-(3,4-Diméthoxyphényl)éthyl]-3-[4-(4-nitrophényl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-{4-nitrophenyl}-1-piperazinyl)-2,5-pyrrolidinedione
1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-[4-(4-nitro-phenyl)-piperazin-1-yl]-pyrrolidine-2,5-dione
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazinyl]azolidine-2,5-dione
313378-60-8 [RN]
AC1MEGFS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1404/0062752 [DBID]
AG-205/37007185 [DBID]
BAS 00702854 [DBID]
EU-0018009 [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: 682.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 366.7±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 124.1±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.09
    ACD/KOC (pH 5.5): 842.75
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.74
    ACD/KOC (pH 7.4): 849.16
    Polar Surface Area: 108 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 357.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-016  (Modified Grain method)
    Subcooled liquid VP: 7.94E-013 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):  5.325
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13 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 :   5.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.273E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -16.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1274
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5731  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4853
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6552
 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):  1.06E-010 Pa (7.94E-013 mm Hg)
  Log Koa (Koawin est  ): 18.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+004 
       Octanol/air (Koa) model:  2.02E+006 
   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 = 231.3148 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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    :  1.922E+004
      Log Koc:  4.284 

 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 = 1.049 (BCF = 11.19)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.288E+015  hours   (9.531E+013 days)
    Half-Life from Model Lake : 2.495E+016  hours   (1.04E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       4.8e-006        1.11         1000       
   Water     16.6            4.32e+003    1000       
   Soil      83.3            8.64e+003    1000       
   Sediment  0.0992          3.89e+004    0          
     Persistence Time: 3.85e+003 hr

    Click to predict properties on the Chemicalize site


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