ChemSpider 2D Image | (2-Chloro-4-fluorophenyl)[4-(2-phenylethyl)-1-piperazinyl]methanone | C19H20ClFN2O

(2-Chloro-4-fluorophenyl)[4-(2-phenylethyl)-1-piperazinyl]methanone

  • Molecular FormulaC19H20ClFN2O
  • Average mass346.826 Da
  • Monoisotopic mass346.124817 Da
  • ChemSpider ID4972850

More details:

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

(2-Chlor-4-fluorphenyl)[4-(2-phenylethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(2-Chloro-4-fluorophenyl)[4-(2-phenylethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(2-Chloro-4-fluorophényl)[4-(2-phényléthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (2-chloro-4-fluorophenyl)[4-(2-phenylethyl)-1-piperazinyl]- [ACD/Index Name]
(2-Chloro-4-fluoro-phenyl)-(4-phenethyl-piperazin-1-yl)-methanone
(2-chloro-4-fluorophenyl)[4-(2-phenylethyl)piperazin-1-yl]methanone
(2-chloro-4-fluorophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
1-(2-chloro-4-fluorobenzoyl)-4-(2-phenylethyl)piperazine
886628-55-3 [RN]
MFCD07612964

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 484.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.1±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 93.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 15.59
    ACD/KOC (pH 5.5): 94.48
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 340.93
    ACD/KOC (pH 7.4): 2066.49
    Polar Surface Area: 24 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 280.0±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  13.63
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.788E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -10.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2223
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4573  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0492  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1160
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3300
 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):  8.89E-005 Pa (6.67E-007 mm Hg)
  Log Koa (Koawin est  ): 14.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0337 
       Octanol/air (Koa) model:  28.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.549 
       Mackay model           :  0.73 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0325 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.701E+004
      Log Koc:  4.987 

 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 = 1.713 (BCF = 51.7)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.799E+009  hours   (1.583E+008 days)
    Half-Life from Model Lake : 4.145E+010  hours   (1.727E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       1.51e-006       1.97         1000       
   Water     6.1             4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.241           3.89e+004    0          
     Persistence Time: 6.85e+003 hr

    Click to predict properties on the Chemicalize site


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