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Search term: MF = 'C_{14}H_{14}ClFN_{2}O_{2}'
ChemSpider 2D Image | [3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](1-pyrrolidinyl)methanone | C14H14ClFN2O2

[3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](1-pyrrolidinyl)methanone

  • Molecular FormulaC14H14ClFN2O2
  • Average mass296.725 Da
  • Monoisotopic mass296.072784 Da
  • ChemSpider ID2409984

More details:

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

[3-(2-Chlor-6-fluorphenyl)-4,5-dihydro-1,2-oxazol-5-yl](1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
[3-(2-Chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](1-pyrrolidinyl)methanone [ACD/IUPAC Name]
[3-(2-Chloro-6-fluorophényl)-4,5-dihydro-1,2-oxazol-5-yl](1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-5-isoxazolyl]-1-pyrrolidinyl- [ACD/Index Name]
[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-pyrrolidin-1-ylmethanone
[3-(2-Chloro-6-fluoro-phenyl)-4,5-dihydro-isoxazol-5-yl]-pyrrolidin-1-yl-methanone
3-(2-chloro-6-fluorophenyl)-5-(1-pyrrolidinylcarbonyl)-4,5-dihydroisoxazole
3-(6-chloro-2-fluorophenyl)(4,5-dihydroisoxazol-5-yl) pyrrolidinyl ketone
725696-86-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43210766 [DBID]
BAS 09528711 [DBID]
ChemDiv3_014858 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 447.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 224.2±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 73.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 25.04
    ACD/KOC (pH 5.5): 348.92
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 25.04
    ACD/KOC (pH 7.4): 348.92
    Polar Surface Area: 42 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 204.0±7.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-005 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):  76.41
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.979 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -8.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1760
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8757  (months      )
   Biowin4 (Primary Survey Model) :   3.4732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1153
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9810
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.0105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9725 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.043E+004
      Log Koc:  4.703 

 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 = 1.306 (BCF = 20.24)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.329E+006  hours   (1.804E+005 days)
    Half-Life from Model Lake : 4.722E+007  hours   (1.968E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.00141         9.18         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

    Click to predict properties on the Chemicalize site


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