ChemSpider 2D Image | 3-(4-Ethyl-1-piperazinyl)-1-phenyl-2,5-pyrrolidinedione | C16H21N3O2


  • Molecular FormulaC16H21N3O2
  • Average mass287.357 Da
  • Monoisotopic mass287.163391 Da
  • ChemSpider ID2156496

More details:

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

2,5-Pyrrolidinedione, 3-(4-ethyl-1-piperazinyl)-1-phenyl- [ACD/Index Name]
3-(4-Ethyl-1-piperazinyl)-1-phenyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(4-Ethyl-1-piperazinyl)-1-phenyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(4-Éthyl-1-pipérazinyl)-1-phényl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]

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

A1564/0068161 [DBID]
BAS 00702866 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 493.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 228.8±19.7 °C
Index of Refraction: 1.588
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.26
Polar Surface Area: 44 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 236.8±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-010  (Modified Grain method)
    Subcooled liquid VP: 5.67E-008 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):  1126
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4645e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.260E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -10.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3283
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0765  (months      )
   Biowin4 (Primary Survey Model) :   2.8620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1104
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1868
 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):  7.56E-006 Pa (5.67E-008 mm Hg)
  Log Koa (Koawin est  ): 10.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  0.00711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.5292 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  801.3
      Log Koc:  2.904 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+009  hours   (8.321E+007 days)
    Half-Life from Model Lake : 2.179E+010  hours   (9.077E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000128        1.11         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr


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