ChemSpider 2D Image | 1-(2-Fluorophenyl)-3-[4-(4-hydroxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione | C20H20FN3O3

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

  • Molecular FormulaC20H20FN3O3
  • Average mass369.389 Da
  • Monoisotopic mass369.148865 Da
  • ChemSpider ID3034018

More details:






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

1-(2-Fluorophenyl)-3-[4-(4-hydroxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(2-Fluorophényl)-3-[4-(4-hydroxyphényl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(2-Fluorphenyl)-3-[4-(4-hydroxyphenyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(2-fluorophenyl)-3-[4-(4-hydroxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1-(2-fluorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
1-(2-Fluoro-phenyl)-3-[4-(4-hydroxy-phenyl)-piperazin-1-yl]-pyrrolidine-2,5-dione
522649-70-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 633.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 336.8±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.55
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.07
ACD/KOC (pH 7.4): 161.49
Polar Surface Area: 64 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 266.0±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-014  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  1952
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  441.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -14.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5330
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5227  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7919  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2981
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5570
 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):  2.72E-009 Pa (2.04E-011 mm Hg)
  Log Koa (Koawin est  ): 14.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  158 
   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 = 249.4829 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.447E+004
      Log Koc:  4.537 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+013  hours   (4.382E+011 days)
    Half-Life from Model Lake : 1.147E+014  hours   (4.78E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.85e-005       1.03         1000       
   Water     51.8            4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr




                    

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