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Search term: MF = 'C_{19}H_{14}ClFN_{2}O_{3}'
ChemSpider 2D Image | 3-(2-Chloro-6-fluorophenyl)-5-methyl-N-(2-oxo-2-phenylethyl)-1,2-oxazole-4-carboxamide | C19H14ClFN2O3

3-(2-Chloro-6-fluorophenyl)-5-methyl-N-(2-oxo-2-phenylethyl)-1,2-oxazole-4-carboxamide

  • Molecular FormulaC19H14ClFN2O3
  • Average mass372.777 Da
  • Monoisotopic mass372.067688 Da
  • ChemSpider ID1099837

More details:

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

3-(2-Chlor-6-fluorphenyl)-5-methyl-N-(2-oxo-2-phenylethyl)-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
3-(2-Chloro-6-fluorophenyl)-5-methyl-N-(2-oxo-2-phenylethyl)-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
3-(2-Chloro-6-fluorophényl)-5-méthyl-N-(2-oxo-2-phényléthyl)-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
4-Isoxazolecarboxamide, 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxo-2-phenylethyl)- [ACD/Index Name]
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxo-2-phenylethyl)-4-isoxazolecarboxamide (non-preferred name)
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-oxo-2-phenylethyl)isoxazole-4-carboxamide
3-(2-chloro-6-fluorophenyl)-5-methyl-N-phenacyl-1,2-oxazole-4-carboxamide
519166-76-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 533.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.3±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.76
    ACD/KOC (pH 5.5): 1088.83
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.76
    ACD/KOC (pH 7.4): 1088.81
    Polar Surface Area: 72 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 279.4±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.43E-009 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):  1.202
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.978E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -12.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0226
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6323  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0276
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4170
 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):  4.57E-007 Pa (3.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56 
       Octanol/air (Koa) model:  9.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6129 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.904E+004
      Log Koc:  4.691 

 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 = 1.682 (BCF = 48.09)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+011  hours   (4.724E+009 days)
    Half-Life from Model Lake : 1.237E+012  hours   (5.154E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       6.45e-006       12.5         1000       
   Water     3.88            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.66            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

    Click to predict properties on the Chemicalize site


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