ChemSpider 2D Image | 1-(3-Chloro-4-fluorophenyl)-4-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone | C16H19ClFN3O2

1-(3-Chloro-4-fluorophenyl)-4-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone

  • Molecular FormulaC16H19ClFN3O2
  • Average mass339.792 Da
  • Monoisotopic mass339.114990 Da
  • ChemSpider ID2922794

More details:






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

1-(3-Chlor-4-fluorphenyl)-4-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(3-Chloro-4-fluorophenyl)-4-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone [ACD/IUPAC Name]
1-(3-Chloro-4-fluorophényl)-4-[(4-méthyl-1-pipérazinyl)carbonyl]-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(3-chloro-4-fluorophenyl)-4-[(4-methyl-1-piperazinyl)-oxomethyl]-2-pyrrolidinone
2-Pyrrolidinone, 1-(3-chloro-4-fluorophenyl)-4-[(4-methyl-1-piperazinyl)carbonyl]- [ACD/Index Name]
1-(3-CHLORO-4-FLUOROPHENYL)-4-(4-METHYLPIPERAZINE-1-CARBONYL)PYRROLIDIN-2-ONE
1-(3-chloro-4-fluorophenyl)-4-[(4-methylpiperazino)carbonyl]-2-pyrrolidinone

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

MLS000120146 [DBID]
SMR000097063 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 586.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.5±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 84.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.85
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.17
ACD/KOC (pH 7.4): 106.30
Polar Surface Area: 44 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 252.5±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-007 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):  177.7
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3932e+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 :   2.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.435E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -12.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1916
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4715  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0491
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8233
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 12.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  0.608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7750 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2006
      Log Koc:  3.302 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.997E+010  hours   (2.082E+009 days)
    Half-Life from Model Lake : 5.451E+011  hours   (2.271E+010 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       1.69e-006       1.95         1000       
   Water     52.3            4.32e+003    1000       
   Soil      47.6            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr




                    

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