ChemSpider 2D Image | 1-[4-(2-Fluorobenzyl)-1-piperazinyl]-2-(2-naphthyloxy)ethanone | C23H23FN2O2

1-[4-(2-Fluorobenzyl)-1-piperazinyl]-2-(2-naphthyloxy)ethanone

  • Molecular FormulaC23H23FN2O2
  • Average mass378.439 Da
  • Monoisotopic mass378.174347 Da
  • ChemSpider ID1255217

More details:

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

1-[4-(2-Fluorbenzyl)-1-piperazinyl]-2-(2-naphthyloxy)ethanon [German] [ACD/IUPAC Name]
1-[4-(2-Fluorobenzyl)-1-piperazinyl]-2-(2-naphthyloxy)ethanone [ACD/IUPAC Name]
1-[4-(2-Fluorobenzyl)-1-pipérazinyl]-2-(2-naphtyloxy)éthanone [French] [ACD/IUPAC Name]
1-[4-(2-Fluorobenzyl)piperazin-1-yl]-2-(2-naphthyloxy)ethanone
Ethanone, 1-[4-[(2-fluorophenyl)methyl]-1-piperazinyl]-2-(2-naphthalenyloxy)- [ACD/Index Name]
1-(2-fluorobenzyl)-4-[(2-naphthyloxy)acetyl]piperazine
1-[4-(2-fluorobenzyl)piperazin-1-yl]-2-(naphthalen-2-yloxy)ethanone
1-[4-(2-Fluoro-benzyl)-piperazin-1-yl]-2-(naphthalen-2-yloxy)-ethanone
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
1-{4-[(2-FLUOROPHENYL)METHYL]PIPERAZIN-1-YL}-2-(NAPHTHALEN-2-YLOXY)ETHAN-1-ONE
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 561.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.1±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 499.38
    ACD/KOC (pH 5.5): 2782.88
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 627.77
    ACD/KOC (pH 7.4): 3498.33
    Polar Surface Area: 33 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 304.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  4.939
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -12.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1058
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5888  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0037
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1398
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 16.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  3.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.7233 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.499 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.691E+005
      Log Koc:  5.826 

 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 = 1.938 (BCF = 86.61)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.583E+011  hours   (1.076E+010 days)
    Half-Life from Model Lake : 2.818E+012  hours   (1.174E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       6.34e-007       0.783        1000       
   Water     4.98            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.446           3.89e+004    0          
     Persistence Time: 7.47e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement