ChemSpider 2D Image | 1-[1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-(2-pyridinyl)piperazin-1-ium | C19H20FN4O2

1-[1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-(2-pyridinyl)piperazin-1-ium

  • Molecular FormulaC19H20FN4O2
  • Average mass355.386 Da
  • Monoisotopic mass355.156494 Da
  • ChemSpider ID2907672

  • Charge - Charge

More details:

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

1-[1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-(2-pyridinyl)piperazin-1-ium [ACD/IUPAC Name]
1-[1-(4-Fluorophényl)-2,5-dioxo-3-pyrrolidinyl]-4-(2-pyridinyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
1-[1-(4-Fluorphenyl)-2,5-dioxo-3-pyrrolidinyl]-4-(2-pyridinyl)piperazin-1-ium [German] [ACD/IUPAC Name]
Piperazinium, 1-[1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-4-(2-pyridinyl)- [ACD/Index Name]

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

Density:
Boiling Point: 606.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.4±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.32
Polar Surface Area: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-009 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):  722.4
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40795 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 :   1.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.570E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7962
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2853  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7552  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3511
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9966
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  51.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.2601 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 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    :  2.085E+004
      Log Koc:  4.319 

 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 = 0.118 (BCF = 1.311)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.225E+011  hours   (3.427E+010 days)
    Half-Life from Model Lake : 8.973E+012  hours   (3.739E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.09e-005       1.46         1000       
   Water     46.3            4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement