ChemSpider 2D Image | 3-[4-(Diphenylmethyl)-1-piperazinyl]-1-phenyl-2,5-pyrrolidinedione | C27H27N3O2

3-[4-(Diphenylmethyl)-1-piperazinyl]-1-phenyl-2,5-pyrrolidinedione

  • Molecular FormulaC27H27N3O2
  • Average mass425.522 Da
  • Monoisotopic mass425.210327 Da
  • ChemSpider ID2127070

More details:

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

2,5-Pyrrolidinedione, 3-[4-(diphenylmethyl)-1-piperazinyl]-1-phenyl- [ACD/Index Name]
3-[4-(Diphenylmethyl)-1-piperazinyl]-1-phenyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[4-(Diphenylmethyl)-1-piperazinyl]-1-phenyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[4-(Diphénylméthyl)-1-pipérazinyl]-1-phényl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-[4-(diphenylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
(3S)-3-(4-benzhydrylpiperazin-1-yl)-1-phenylpyrrolidine-2,5-dione
3-(4-benzhydryl-1-piperazinyl)-1-phenyl-2,5-pyrrolidinedione
3-(4-benzhydrylpiperazin-1-yl)-1-phenylpyrrolidine-2,5-dione
3-(4-Benzhydryl-piperazin-1-yl)-1-phenyl-pyrrolidine-2,5-dione
3-[4-(diphenylmethyl)piperazinyl]-1-phenylazolidine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1182/0054728 [DBID]
AG-205/36714029 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 619.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 270.7±23.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 123.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 82.01
    ACD/KOC (pH 5.5): 587.94
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 252.71
    ACD/KOC (pH 7.4): 1811.65
    Polar Surface Area: 44 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 341.3±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  12.34
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.881 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 :   2.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.899E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -13.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5187
   Biowin2 (Non-Linear Model)     :   0.1108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8152  (months      )
   Biowin4 (Primary Survey Model) :   2.6725  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4989
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6181
 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):  1.04E-009 Pa (7.79E-012 mm Hg)
  Log Koa (Koawin est  ): 15.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+003 
       Octanol/air (Koa) model:  1.03E+003 
   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 = 249.9696 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  6.879E+005
      Log Koc:  5.838 

 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 = 1.316 (BCF = 20.69)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.95E+011  hours   (2.062E+010 days)
    Half-Life from Model Lake :   5.4E+012  hours   (2.25E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.00278         1.03         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.15            1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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