ChemSpider 2D Image | 1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-[3-(4-fluorophenyl)propyl]piperazine | C28H31F3N2O

1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-[3-(4-fluorophenyl)propyl]piperazine

  • Molecular FormulaC28H31F3N2O
  • Average mass468.554 Da
  • Monoisotopic mass468.238861 Da
  • ChemSpider ID117130

More details:






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

1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-[3-(4-fluorophenyl)propyl]piperazine [ACD/IUPAC Name]
1-{2-[Bis(4-fluorophényl)méthoxy]éthyl}-4-[3-(4-fluorophényl)propyl]pipérazine [French] [ACD/IUPAC Name]
1-{2-[Bis(4-fluorphenyl)methoxy]ethyl}-4-[3-(4-fluorphenyl)propyl]piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[3-(4-fluorophenyl)propyl]- [ACD/Index Name]
1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-4-[3-(4-fluoro-phenyl)-propyl]-piperazine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.9±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 126.03
ACD/KOC (pH 5.5): 281.43
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 5790.24
ACD/KOC (pH 7.4): 12930.18
Polar Surface Area: 16 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 401.0±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 2.23E-008 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):  0.0901
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.478E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -11.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.6087
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.3498  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5578  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4882
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1808
 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):  2.97E-006 Pa (2.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  2.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.0794 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.636E+007
      Log Koc:  7.421 

 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 = 3.906 (BCF = 8061)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.215E+009  hours   (2.173E+008 days)
    Half-Life from Model Lake :  5.69E+010  hours   (2.371E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       1.46e-005       1.04         1000       
   Water     1.22            4.32e+003    1000       
   Soil      61              8.64e+003    1000       
   Sediment  37.8            3.89e+004    0          
     Persistence Time: 1.29e+004 hr




                    

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