ChemSpider 2D Image | 1-(4-Fluorophenyl)-3-[4-(2-pyrimidinyl)-1-piperazinyl]-2,5-pyrrolidinedione | C18H18FN5O2

1-(4-Fluorophenyl)-3-[4-(2-pyrimidinyl)-1-piperazinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC18H18FN5O2
  • Average mass355.366 Da
  • Monoisotopic mass355.144440 Da
  • ChemSpider ID2152422

More details:

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

1-(4-Fluoro-phenyl)-3-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidine-2,5-dione
1-(4-Fluorophenyl)-3-[4-(2-pyrimidinyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Fluorophényl)-3-[4-(2-pyrimidinyl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-fluorophenyl)-3-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrrolidine-2,5-dione
1-(4-Fluorphenyl)-3-[4-(2-pyrimidinyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(4-fluorophenyl)-3-[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
1-(4-fluorophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
1-(4-fluorophenyl)-3-(4-pyrimidin-2-ylpiperazinyl)azolidine-2,5-dione
296799-37-6 [RN]

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

A0708/0033059 [DBID]
BAS 01157281 [DBID]
EU-0084178 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 628.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.6±34.3 °C
    Index of Refraction: 1.635
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 2.57
    ACD/KOC (pH 5.5): 63.96
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.25
    ACD/KOC (pH 7.4): 80.92
    Polar Surface Area: 70 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 254.0±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-012  (Modified Grain method)
    Subcooled liquid VP: 9.82E-010 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):  2557
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3044.8 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 :   1.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.723E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -10.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6421
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4973  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3288
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5423
 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):  1.31E-007 Pa (9.82E-010 mm Hg)
  Log Koa (Koawin est  ): 10.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.9 
       Octanol/air (Koa) model:  0.00783 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7375 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2260
      Log Koc:  3.354 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.603E+008  hours   (2.334E+007 days)
    Half-Life from Model Lake : 6.112E+009  hours   (2.547E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.0183          1.55         1000       
   Water     53.4            4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  0.108           3.89e+004    0          
     Persistence Time: 1.35e+003 hr

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