ChemSpider 2D Image | N-(4-Fluorobenzyl)-3-[(2-naphthyloxy)methyl]benzamide | C25H20FNO2

N-(4-Fluorobenzyl)-3-[(2-naphthyloxy)methyl]benzamide

  • Molecular FormulaC25H20FNO2
  • Average mass385.430 Da
  • Monoisotopic mass385.147797 Da
  • ChemSpider ID861774

More details:

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

Benzamide, N-[(4-fluorophenyl)methyl]-3-[(2-naphthalenyloxy)methyl]- [ACD/Index Name]
N-(4-Fluorbenzyl)-3-[(2-naphthyloxy)methyl]benzamid [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-3-[(2-naphthyloxy)methyl]benzamide [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-3-[(2-naphtyloxy)méthyl]benzamide [French] [ACD/IUPAC Name]
322459-46-1 [RN]
AC1LKQ4Z
AGN-PC-0JZ4BV
AKOS003795880
MCULE-4265060637
MolPort-001-681-633
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41024534 [DBID]
ZINC00649459 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 599.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.5±28.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 113.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 6086.31
    ACD/KOC (pH 5.5): 17800.51
    ACD/LogD (pH 7.4): 5.28
    ACD/BCF (pH 7.4): 6086.31
    ACD/KOC (pH 7.4): 17800.51
    Polar Surface Area: 38 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 313.5±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-012  (Modified Grain method)
    Subcooled liquid VP: 5.59E-010 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):  0.02434
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -11.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0961
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8281  (months      )
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0834
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9999
 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):  7.45E-008 Pa (5.59E-010 mm Hg)
  Log Koa (Koawin est  ): 17.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.3 
       Octanol/air (Koa) model:  3.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.1680 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.55E+006
      Log Koc:  6.190 

 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 = 3.979 (BCF = 9533)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.371E+009  hours   (2.238E+008 days)
    Half-Life from Model Lake :  5.86E+010  hours   (2.441E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.00128         1.17         1000       
   Water     2.27            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  49.8            1.3e+004     0          
     Persistence Time: 5.17e+003 hr

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