ChemSpider 2D Image | 2-(2,4-Difluorophenoxy)-1-[4-(4-fluorophenyl)-1-piperazinyl]ethanone | C18H17F3N2O2

2-(2,4-Difluorophenoxy)-1-[4-(4-fluorophenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC18H17F3N2O2
  • Average mass350.335 Da
  • Monoisotopic mass350.124207 Da
  • ChemSpider ID12922967

More details:

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

2-(2,4-Difluorophenoxy)-1-[4-(4-fluorophenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(2,4-Difluorophénoxy)-1-[4-(4-fluorophényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-(2,4-Difluorphenoxy)-1-[4-(4-fluorphenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(2,4-difluorophenoxy)-1-[4-(4-fluorophenyl)-1-piperazinyl]- [ACD/Index Name]
1-[(2,4-difluorophenoxy)acetyl]-4-(4-fluorophenyl)piperazine
2-(2,4-difluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
2-(2,4-Difluoro-phenoxy)-1-[4-(4-fluoro-phenyl)-piperazin-1-yl]-ethanone
MFCD09431431

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

Density: 1.3±0.1 g/cm3
Boiling Point: 525.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.6±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.45
ACD/KOC (pH 5.5): 693.64
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.63
ACD/KOC (pH 7.4): 695.45
Polar Surface Area: 33 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 265.0±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-008  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  14.6
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  320.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.368E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7124
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8370  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1449
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7507
 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):  0.000339 Pa (2.54E-006 mm Hg)
  Log Koa (Koawin est  ): 13.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00886 
       Octanol/air (Koa) model:  3.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1754 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.946E+004
      Log Koc:  4.289 

 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 = 1.667 (BCF = 46.48)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.122E+008  hours   (2.551E+007 days)
    Half-Life from Model Lake : 6.679E+009  hours   (2.783E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       5.16e-006       2.51         1000       
   Water     6.42            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.216           3.89e+004    0          
     Persistence Time: 6.69e+003 hr

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