ChemSpider 2D Image | 2-(4-Biphenylyl)-N-(3-fluoro-4-methylphenyl)acetamide | C21H18FNO

2-(4-Biphenylyl)-N-(3-fluoro-4-methylphenyl)acetamide

  • Molecular FormulaC21H18FNO
  • Average mass319.372 Da
  • Monoisotopic mass319.137238 Da
  • ChemSpider ID2254612

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

[1,1'-Biphenyl]-4-acetamide, N-(3-fluoro-4-methylphenyl)- [ACD/Index Name]
2-(4-Biphenylyl)-N-(3-fluor-4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Biphenylyl)-N-(3-fluoro-4-methylphenyl)acetamide [ACD/IUPAC Name]
2-(4-Biphénylyl)-N-(3-fluoro-4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-(biphenyl-4-yl)-N-(3-fluoro-4-methylphenyl)acetamide
2-[1,1'-biphenyl]-4-yl-N-(3-fluoro-4-methylphenyl)acetamide
2-biphenyl-4-yl-N-(3-fluoro-4-methylphenyl)acetamide
2-Biphenyl-4-yl-N-(3-fluoro-4-methyl-phenyl)-acetamide
881593-35-7 [RN]
MFCD07183922
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04820690 [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: 519.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.2±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3791.57
    ACD/KOC (pH 5.5): 12685.63
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3791.59
    ACD/KOC (pH 7.4): 12685.68
    Polar Surface Area: 29 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 269.0±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-008 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):  0.2708
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.230E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -8.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2331
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9045  (months      )
   Biowin4 (Primary Survey Model) :   3.4737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0096
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1523
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  25.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4167 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.624E+005
      Log Koc:  5.211 

 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 = 3.396 (BCF = 2488)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.122E+007  hours   (8.843E+005 days)
    Half-Life from Model Lake : 2.315E+008  hours   (9.647E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.00625         9.36         1000       
   Water     4.89            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.4            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

    Click to predict properties on the Chemicalize site


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