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Search term: MF = 'C_{13}H_{16}ClFN_{2}O'
ChemSpider 2D Image | 2-(2-Chloro-6-fluorophenyl)-1-(4-methyl-1-piperazinyl)ethanone | C13H16ClFN2O

2-(2-Chloro-6-fluorophenyl)-1-(4-methyl-1-piperazinyl)ethanone

  • Molecular FormulaC13H16ClFN2O
  • Average mass270.730 Da
  • Monoisotopic mass270.093506 Da
  • ChemSpider ID1042629

More details:

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

2-(2-Chlor-6-fluorphenyl)-1-(4-methyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
2-(2-Chloro-6-fluorophenyl)-1-(4-methyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
2-(2-Chloro-6-fluorophényl)-1-(4-méthyl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(2-chloro-6-fluorophenyl)-1-(4-methyl-1-piperazinyl)- [ACD/Index Name]
1-[(2-chloro-6-fluorophenyl)acetyl]-4-methylpiperazine
2-(2-CHLORO-6-FLUOROPHENYL)-1-(4-METHYLPIPERAZIN-1-YL)ETHAN-1-ONE
2-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
2-(2-Chloro-6-fluoro-phenyl)-1-(4-methyl-piperazin-1-yl)-ethanone
2-(6-chloro-2-fluorophenyl)-1-(4-methylpiperazinyl)ethan-1-one
MFCD05996708
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 394.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 192.1±27.9 °C
    Index of Refraction: 1.548
    Molar Refractivity: 68.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 1.07
    ACD/KOC (pH 5.5): 15.98
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 15.87
    ACD/KOC (pH 7.4): 237.98
    Polar Surface Area: 24 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 216.7±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-006  (Modified Grain method)
    Subcooled liquid VP: 7.43E-005 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):  702
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.009E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3142
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6035  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1542  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0203
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1766
 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):  0.00991 Pa (7.43E-005 mm Hg)
  Log Koa (Koawin est  ): 12.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000303 
       Octanol/air (Koa) model:  0.246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8469 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5636
      Log Koc:  3.751 

 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 = 0.572 (BCF = 3.736)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.838E+008  hours   (3.683E+007 days)
    Half-Life from Model Lake : 9.642E+009  hours   (4.017E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       6.62e-006       2.22         1000       
   Water     33.3            4.32e+003    1000       
   Soil      66.6            8.64e+003    1000       
   Sediment  0.0961          3.89e+004    0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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