ChemSpider 2D Image | 3-(4-fluoroanilino)-1-(4-methoxyphenyl)-1-propanone | C16H16FNO2

3-(4-fluoroanilino)-1-(4-methoxyphenyl)-1-propanone

  • Molecular FormulaC16H16FNO2
  • Average mass273.302 Da
  • Monoisotopic mass273.116516 Da
  • ChemSpider ID810930

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

1-Propanone, 3-[(4-fluorophenyl)amino]-1-(4-methoxyphenyl)- [ACD/Index Name]
3-(4-fluoroanilino)-1-(4-methoxyphenyl)-1-propanone
3-[(4-Fluorophenyl)amino]-1-(4-methoxyphenyl)-1-propanone [ACD/IUPAC Name]
3-[(4-Fluorophényl)amino]-1-(4-méthoxyphényl)-1-propanone [French] [ACD/IUPAC Name]
3-[(4-Fluorphenyl)amino]-1-(4-methoxyphenyl)-1-propanon [German] [ACD/IUPAC Name]
477320-46-0 [RN]
MFCD03691640 [MDL number]
3-((4-Fluorophenyl)amino)-1-(4-methoxyphenyl)propan-1-one
3-(4-fluoroanilino)-1-(4-methoxyphenyl)propan-1-one
3-[(4-fluorophenyl)amino]-1-(4-methoxyphenyl)propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00521726 [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: 448.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 225.2±25.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 239.85
    ACD/KOC (pH 5.5): 1722.89
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 257.57
    ACD/KOC (pH 7.4): 1850.15
    Polar Surface Area: 38 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 229.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-006  (Modified Grain method)
    Subcooled liquid VP: 4.21E-005 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):  30.11
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.801E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -8.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2876
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9727  (months      )
   Biowin4 (Primary Survey Model) :   3.4134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2367
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4466
 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):  0.00561 Pa (4.21E-005 mm Hg)
  Log Koa (Koawin est  ): 11.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000534 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0189 
       Mackay model           :  0.041 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5689 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.03 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  958.5
      Log Koc:  2.982 

 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 = 0.952 (BCF = 8.961)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.898E+007  hours   (7.908E+005 days)
    Half-Life from Model Lake :  2.07E+008  hours   (8.627E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.000256        3.69         1000       
   Water     9.82            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.44            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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