ChemSpider 2D Image | N-Phenyl-2-[(trifluoroacetyl)amino]benzamide | C15H11F3N2O2

N-Phenyl-2-[(trifluoroacetyl)amino]benzamide

  • Molecular FormulaC15H11F3N2O2
  • Average mass308.255 Da
  • Monoisotopic mass308.077271 Da
  • ChemSpider ID675616

More details:

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

Benzamide, N-phenyl-2-[(2,2,2-trifluoroacetyl)amino]- [ACD/Index Name]
N-Phényl-2-[(2,2,2-trifluoroacétyl)amino]benzamide [French] [ACD/IUPAC Name]
N-Phenyl-2-[(trifluoracetyl)amino]benzamid [German] [ACD/IUPAC Name]
N-Phenyl-2-[(trifluoroacetyl)amino]benzamide [ACD/IUPAC Name]
144584-15-6 [RN]
2,2,2-trifluoro-N-[2-(N-phenylcarbamoyl)phenyl]acetamide
AC1LGKG1
AC1Q4I6E
AGN-PC-0JW7H9
ARONIS017736
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11627192 [DBID]
MLS000545191 [DBID]
SMR000160511 [DBID]
ZINC00257187 [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: 362.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 173.0±27.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 75.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 153.77
    ACD/KOC (pH 5.5): 1279.26
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 152.34
    ACD/KOC (pH 7.4): 1267.39
    Polar Surface Area: 58 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 217.8±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-010  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  6.519
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.578E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -9.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6288
   Biowin2 (Non-Linear Model)     :   0.5358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9186  (months      )
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9404
 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):  6.64E-006 Pa (4.98E-008 mm Hg)
  Log Koa (Koawin est  ): 12.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  2.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7353 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2251
      Log Koc:  3.352 

 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 = 2.209 (BCF = 161.9)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.874E+007  hours   (2.448E+006 days)
    Half-Life from Model Lake : 6.408E+008  hours   (2.67E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.00207         10.8         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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