ChemSpider 2D Image | 2-(4-Fluorophenyl)-N-(4-methoxybenzyl)acetamide | C16H16FNO2

2-(4-Fluorophenyl)-N-(4-methoxybenzyl)acetamide

  • Molecular FormulaC16H16FNO2
  • Average mass273.302 Da
  • Monoisotopic mass273.116516 Da
  • ChemSpider ID698251

More details:

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

2-(4-Fluorophenyl)-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
2-(4-Fluorophényl)-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]acetamide
2-(4-Fluorphenyl)-N-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-fluoro-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
2-(4-Fluoro-phenyl)-N-(4-methoxy-benzyl)-acetamide
432540-68-6 [RN]
AC1LGOTD
AKOS003291907
MCULE-2919165784
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/41313620 [DBID]
ZINC00303500 [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: 485.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.4±27.3 °C
    Index of Refraction: 1.557
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.61
    ACD/KOC (pH 5.5): 1150.66
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.61
    ACD/KOC (pH 7.4): 1150.66
    Polar Surface Area: 38 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 233.6±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.32E-006 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):  47.9
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.616 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.721E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2042
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0011  (months      )
   Biowin4 (Primary Survey Model) :   3.6809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1930
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5259
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  0.546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0339 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.535E+004
      Log Koc:  4.186 

 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 = 1.611 (BCF = 40.79)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.799E+007  hours   (3.666E+006 days)
    Half-Life from Model Lake : 9.599E+008  hours   (4E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       8.1e-005        6.41         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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