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ChemSpider 2D Image | [4-(2-Fluorophenyl)-1-piperazinyl](4-methylphenyl)methanone | C18H19FN2O

[4-(2-Fluorophenyl)-1-piperazinyl](4-methylphenyl)methanone

  • Molecular FormulaC18H19FN2O
  • Average mass298.355 Da
  • Monoisotopic mass298.148132 Da
  • ChemSpider ID2793677

More details:






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

[4-(2-Fluorophenyl)-1-piperazinyl](4-methylphenyl)methanone [ACD/IUPAC Name]
[4-(2-Fluorophényl)-1-pipérazinyl](4-méthylphényl)méthanone [French] [ACD/IUPAC Name]
[4-(2-Fluorphenyl)-1-piperazinyl](4-methylphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(2-fluorophenyl)-1-piperazinyl](4-methylphenyl)- [ACD/Index Name]
[4-(2-fluorophenyl)piperazin-1-yl](4-methylphenyl)methanone
1-(2-fluorophenyl)-4-(4-methylbenzoyl)piperazine
MFCD03397593

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.1±28.7 °C
Index of Refraction: 1.590
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.17
ACD/KOC (pH 5.5): 1020.64
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.20
ACD/KOC (pH 7.4): 1020.91
Polar Surface Area: 24 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 250.3±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-007  (Modified Grain method)
    Subcooled liquid VP: 3.72E-006 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):  23.55
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.079 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -9.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1449
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7490  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0698
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4219
 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):  0.000496 Pa (3.72E-006 mm Hg)
  Log Koa (Koawin est  ): 12.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00605 
       Octanol/air (Koa) model:  0.993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.0321 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6475
      Log Koc:  3.811 

 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 = 1.759 (BCF = 57.35)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+008  hours   (4.502E+006 days)
    Half-Life from Model Lake : 1.179E+009  hours   (4.911E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       2.32e-005       2.57         1000       
   Water     5.82            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.27            3.89e+004    0          
     Persistence Time: 6.99e+003 hr




                    

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