ChemSpider 2D Image | 2-{[(4-Fluorophenyl)acetyl]amino}-N-phenylbenzamide | C21H17FN2O2

2-{[(4-Fluorophenyl)acetyl]amino}-N-phenylbenzamide

  • Molecular FormulaC21H17FN2O2
  • Average mass348.370 Da
  • Monoisotopic mass348.127411 Da
  • ChemSpider ID1239134

More details:

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

2-{[(4-Fluorophenyl)acetyl]amino}-N-phenylbenzamide [ACD/IUPAC Name]
2-{[(4-Fluorphenyl)acetyl]amino}-N-phenylbenzamid [German] [ACD/IUPAC Name]
2-{[2-(4-Fluorophényl)acétyl]amino}-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 4-fluoro-N-[2-[(phenylamino)carbonyl]phenyl]- [ACD/Index Name]
2-(4-fluorophenyl)-N-[2-(N-phenylcarbamoyl)phenyl]acetamide
2-[[2-(4-fluorophenyl)acetyl]amino]-N-phenylbenzamide
2-[2-(4-fluorophenyl)acetamido]-N-phenylbenzamide
669701-79-5 [RN]
MFCD04225698

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

A3547/0150354 [DBID]
ZINC01424361 [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: 507.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.8±27.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 99.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 526.61
    ACD/KOC (pH 5.5): 3087.78
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 526.61
    ACD/KOC (pH 7.4): 3087.78
    Polar Surface Area: 58 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 266.3±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-013  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  0.6986
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.997E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -11.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3748
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8611  (months      )
   Biowin4 (Primary Survey Model) :   3.7058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0025
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4439
 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):  3.37E-008 Pa (2.53E-010 mm Hg)
  Log Koa (Koawin est  ): 15.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.9 
       Octanol/air (Koa) model:  1.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4115 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.486E+004
      Log Koc:  4.542 

 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 = 2.868 (BCF = 738.5)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.229E+009  hours   (2.179E+008 days)
    Half-Life from Model Lake : 5.704E+010  hours   (2.377E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.00511         9.36         1000       
   Water     7.46            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  9.94            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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