ChemSpider 2D Image | N-(3-Fluorophenyl)-2-(4-methoxyphenoxy)acetamide | C15H14FNO3

N-(3-Fluorophenyl)-2-(4-methoxyphenoxy)acetamide

  • Molecular FormulaC15H14FNO3
  • Average mass275.275 Da
  • Monoisotopic mass275.095764 Da
  • ChemSpider ID590563

More details:

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

Acetamide, N-(3-fluorophenyl)-2-(4-methoxyphenoxy)- [ACD/Index Name]
N-(3-Fluorophenyl)-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-(3-Fluorophényl)-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
N-(3-Fluorphenyl)-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
MFCD01034182
N-(3-Fluoro-phenyl)-2-(4-methoxy-phenoxy)-acetamide

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

BAS 00579438 [DBID]
ZINC00041851 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 474.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.6±25.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.17
    ACD/KOC (pH 5.5): 968.09
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.17
    ACD/KOC (pH 7.4): 968.08
    Polar Surface Area: 48 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 219.1±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  37.67
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.702E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2805
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0134  (months      )
   Biowin4 (Primary Survey Model) :   3.8237  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5432
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1928
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2570 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  776.7
      Log Koc:  2.890 

 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 = 1.695 (BCF = 49.49)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.415E+007  hours   (3.09E+006 days)
    Half-Life from Model Lake : 8.089E+008  hours   (3.371E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       9.59e-005       6.54         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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