ChemSpider 2D Image | Methyl 4-[(4-{[(4-fluorobenzyl)oxy]methyl}-1-piperidinyl)methyl]benzoate | C22H26FNO3

Methyl 4-[(4-{[(4-fluorobenzyl)oxy]methyl}-1-piperidinyl)methyl]benzoate

  • Molecular FormulaC22H26FNO3
  • Average mass371.445 Da
  • Monoisotopic mass371.189667 Da
  • ChemSpider ID8197691

More details:

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

4-[(4-{[(4-Fluorobenzyl)oxy]méthyl}-1-pipéridinyl)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[[(4-fluorophenyl)methoxy]methyl]-1-piperidinyl]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(4-{[(4-fluorobenzyl)oxy]methyl}-1-piperidinyl)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(4-{[(4-fluorbenzyl)oxy]methyl}-1-piperidinyl)methyl]benzoat [German] [ACD/IUPAC Name]
METHYL 4-[(4-{[(4-FLUOROPHENYL)METHOXY]METHYL}PIPERIDIN-1-YL)METHYL]BENZOATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.7±25.9 °C
Index of Refraction: 1.552
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 7.74
ACD/KOC (pH 5.5): 30.73
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 394.70
ACD/KOC (pH 7.4): 1567.71
Polar Surface Area: 39 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 322.6±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-008  (Modified Grain method)
    Subcooled liquid VP: 8.23E-007 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):  6.673
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -8.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6177
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8481  (months      )
   Biowin4 (Primary Survey Model) :   3.2565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0197
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5965
 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):  0.00011 Pa (8.23E-007 mm Hg)
  Log Koa (Koawin est  ): 13.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  6.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.497 
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6080 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.591E+004
      Log Koc:  4.662 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.767 (BCF = 585)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.932E+007  hours   (1.638E+006 days)
    Half-Life from Model Lake : 4.289E+008  hours   (1.787E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.000287        2.03         1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.6             1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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