ChemSpider 2D Image | 1-[3-(Benzyloxy)-4-methoxybenzyl]-4-(4-fluorobenzyl)piperazine | C26H29FN2O2

1-[3-(Benzyloxy)-4-methoxybenzyl]-4-(4-fluorobenzyl)piperazine

  • Molecular FormulaC26H29FN2O2
  • Average mass420.519 Da
  • Monoisotopic mass420.221313 Da
  • ChemSpider ID1125075

More details:

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

1-[3-(Benzyloxy)-4-methoxybenzyl]-4-(4-fluorbenzyl)piperazin [German] [ACD/IUPAC Name]
1-[3-(Benzyloxy)-4-methoxybenzyl]-4-(4-fluorobenzyl)piperazine [ACD/IUPAC Name]
1-[3-(Benzyloxy)-4-méthoxybenzyl]-4-(4-fluorobenzyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-fluorophenyl)methyl]-4-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
1-(3-Benzyloxy-4-methoxy-benzyl)-4-(4-fluoro-benzyl)-piperazine
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine
1-{[3-(BENZYLOXY)-4-METHOXYPHENYL]METHYL}-4-[(4-FLUOROPHENYL)METHYL]PIPERAZINE
428853-07-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 531.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.3±28.7 °C
    Index of Refraction: 1.595
    Molar Refractivity: 121.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 41.31
    ACD/KOC (pH 5.5): 192.13
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 876.93
    ACD/KOC (pH 7.4): 4078.33
    Polar Surface Area: 25 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 358.1±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  2.784
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.955E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -12.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2813
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2591  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2899
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4662
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 16.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  1.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.6773 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.669E+006
      Log Koc:  6.669 

 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 = 2.836 (BCF = 685.5)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.266E+010  hours   (2.194E+009 days)
    Half-Life from Model Lake : 5.745E+011  hours   (2.394E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       2.18e-006       1.02         1000       
   Water     3.48            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  6.57            3.89e+004    0          
     Persistence Time: 8.7e+003 hr

    Click to predict properties on the Chemicalize site


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