ChemSpider 2D Image | 1-(4-Biphenylyl)-3-(4-phenyl-1-piperazinyl)-2,5-pyrrolidinedione | C26H25N3O2

1-(4-Biphenylyl)-3-(4-phenyl-1-piperazinyl)-2,5-pyrrolidinedione

  • Molecular FormulaC26H25N3O2
  • Average mass411.496 Da
  • Monoisotopic mass411.194672 Da
  • ChemSpider ID2194380

More details:

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

1-(4-Biphenylyl)-3-(4-phenyl-1-piperazinyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-3-(4-phenyl-1-piperazinyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Biphénylyl)-3-(4-phényl-1-pipérazinyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[1,1'-biphenyl]-4-yl-3-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-(4-phenylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
1-(4-phenylphenyl)-3-(4-phenylpiperazinyl)azolidine-2,5-dione
1-(biphenyl-4-yl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
1-biphenyl-4-yl-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
1-Biphenyl-4-yl-3-(4-phenyl-piperazin-1-yl)-pyrrolidine-2,5-dione
433688-90-5 [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: 664.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 306.8±23.9 °C
    Index of Refraction: 1.647
    Molar Refractivity: 119.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 91.80
    ACD/KOC (pH 5.5): 498.08
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 638.21
    ACD/KOC (pH 7.4): 3462.89
    Polar Surface Area: 44 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 328.7±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-015  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  5.08
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1271 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 :   6.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.875E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -11.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3973
   Biowin2 (Non-Linear Model)     :   0.0245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8242  (months      )
   Biowin4 (Primary Survey Model) :   2.6878  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4556
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7739
 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):  5.84E-010 Pa (4.38E-012 mm Hg)
  Log Koa (Koawin est  ): 14.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E+003 
       Octanol/air (Koa) model:  132 
   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 = 303.0717 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.410 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    :  4.863E+005
      Log Koc:  5.687 

 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 = 1.742 (BCF = 55.24)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.76E+010  hours   (7.331E+008 days)
    Half-Life from Model Lake :  1.92E+011  hours   (7.998E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.0208          0.847        1000       
   Water     14.4            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.543           1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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