ChemSpider 2D Image | N-(3-Chloro-4-fluorophenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide | C17H12ClFN2O2

N-(3-Chloro-4-fluorophenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC17H12ClFN2O2
  • Average mass330.741 Da
  • Monoisotopic mass330.057129 Da
  • ChemSpider ID1723917

More details:

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

4-Isoxazolecarboxamide, N-(3-chloro-4-fluorophenyl)-5-methyl-3-phenyl- [ACD/Index Name]
N-(3-Chlor-4-fluorphenyl)-5-methyl-3-phenyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-5-méthyl-3-phényl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
431992-12-0 [RN]
5-Methyl-3-phenyl-isoxazole-4-carboxylic acid (3-chloro-4-fluoro-phenyl)-amide
MFCD00263218
N-(3-chloro-4-fluorophenyl)-5-methyl-3-phenyl-4-isoxazolecarboxamide
N-(3-chloro-4-fluorophenyl)-5-methyl-3-phenylisoxazole-4-carboxamide

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

ZINC03136020 [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: 431.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.5±28.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 977.14
    ACD/KOC (pH 5.5): 4806.28
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 975.76
    ACD/KOC (pH 7.4): 4799.49
    Polar Surface Area: 55 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 242.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-010  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  2.663
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.462E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0094
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0145
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0511
 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):  6.69E-006 Pa (5.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.448 
       Octanol/air (Koa) model:  76.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5716 E-12 cm3/molecule-sec
      Half-Life =     0.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.361E+004
      Log Koc:  4.526 

 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 = 2.440 (BCF = 275.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+009  hours   (4.71E+007 days)
    Half-Life from Model Lake : 1.233E+010  hours   (5.138E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       3.96e-005       16.5         1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.1             3.89e+004    0          
     Persistence Time: 8.18e+003 hr

    Click to predict properties on the Chemicalize site


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