ChemSpider 2D Image | 1-(3-Methoxyphenyl)-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione | C22H25N3O4

1-(3-Methoxyphenyl)-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID2790332

More details:

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

1-(3-Methoxyphenyl)-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(3-Methoxyphenyl)-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(3-Méthoxyphényl)-3-[4-(4-méthoxyphényl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(3-methoxyphenyl)-3-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-(3-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
1-(3-Methoxy-phenyl)-3-[4-(4-methoxy-phenyl)-piperazin-1-yl]-pyrrolidine-2,5-dione
1-(3-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazino]dihydro-1H-pyrrole-2,5-dione
1-(3-methoxyphenyl)-3-[4-(4-methoxyphenyl)piperazinyl]azolidine-2,5-dione
522636-76-6 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 642.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.6±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 2.02
    ACD/KOC (pH 5.5): 29.74
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.46
    ACD/KOC (pH 7.4): 271.67
    Polar Surface Area: 62 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 311.4±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-013  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  149.2
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.575 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 :   3.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.661E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -12.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4126
   Biowin2 (Non-Linear Model)     :   0.0720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6994  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8554  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0659
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4408
 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):  1.27E-008 Pa (9.52E-011 mm Hg)
  Log Koa (Koawin est  ): 14.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  236 
       Octanol/air (Koa) model:  72.6 
   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 = 345.9184 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.263 Min
   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    :  6523
      Log Koc:  3.814 

 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 = 0.509 (BCF = 3.225)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.793E+011  hours   (1.58E+010 days)
    Half-Life from Model Lake : 4.137E+012  hours   (1.724E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000314        0.742        1000       
   Water     35.6            4.32e+003    1000       
   Soil      64.3            8.64e+003    1000       
   Sediment  0.0971          3.89e+004    0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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