ChemSpider 2D Image | 2-{[(2-Chloro-6-fluorophenyl)acetyl]amino}-N-(4-methoxyphenyl)benzamide | C22H18ClFN2O3

2-{[(2-Chloro-6-fluorophenyl)acetyl]amino}-N-(4-methoxyphenyl)benzamide

  • Molecular FormulaC22H18ClFN2O3
  • Average mass412.841 Da
  • Monoisotopic mass412.098999 Da
  • ChemSpider ID1051587

More details:

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

2-{[(2-Chlor-6-fluorphenyl)acetyl]amino}-N-(4-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
2-{[(2-Chloro-6-fluorophenyl)acetyl]amino}-N-(4-methoxyphenyl)benzamide [ACD/IUPAC Name]
2-{[2-(2-Chloro-6-fluorophényl)acétyl]amino}-N-(4-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 2-chloro-6-fluoro-N-[2-[[(4-methoxyphenyl)amino]carbonyl]phenyl]- [ACD/Index Name]
2-(2-chloro-6-fluorophenyl)-N-{2-[N-(4-methoxyphenyl)carbamoyl]phenyl}acetamide
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
2-[2-(2-CHLORO-6-FLUOROPHENYL)ACETAMIDO]-N-(4-METHOXYPHENYL)BENZAMIDE
2-[2-(2-Chloro-6-fluoro-phenyl)-acetylamino]-N-(4-methoxy-phenyl)-benzamide
827618-72-4 [RN]
MFCD06006420

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

ZINC01062159 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 552.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.7±30.1 °C
    Index of Refraction: 1.657
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2260.25
    ACD/KOC (pH 5.5): 8759.94
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2260.23
    ACD/KOC (pH 7.4): 8759.89
    Polar Surface Area: 67 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 302.3±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.99E-011 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):  0.06747
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -12.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1655
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4319  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0089
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7750
 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):  2.65E-009 Pa (1.99E-011 mm Hg)
  Log Koa (Koawin est  ): 17.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+003 
       Octanol/air (Koa) model:  1.5E+005 
   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 =  26.1913 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.901 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    :  4.188E+004
      Log Koc:  4.622 

 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 = 3.427 (BCF = 2672)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.299E+011  hours   (5.411E+009 days)
    Half-Life from Model Lake : 1.417E+012  hours   (5.903E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000968        9.8          1000       
   Water     2.25            4.32e+003    1000       
   Soil      74.2            8.64e+003    1000       
   Sediment  23.5            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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