ChemSpider 2D Image | N-(2-Chloro-4-fluorophenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-furamide | C17H14ClFN2O3

N-(2-Chloro-4-fluorophenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-furamide

  • Molecular FormulaC17H14ClFN2O3
  • Average mass348.756 Da
  • Monoisotopic mass348.067688 Da
  • ChemSpider ID12546754

More details:

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

2-Furancarboxamide, N-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethyl-4-isoxazolyl)methyl]- [ACD/Index Name]
N-(2-Chlor-4-fluorphenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-(2-Chloro-4-fluorophenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-furamide [ACD/IUPAC Name]
N-(2-Chloro-4-fluorophényl)-5-[(3,5-diméthyl-1,2-oxazol-4-yl)méthyl]-2-furamide [French] [ACD/IUPAC Name]
{5-[(3,5-dimethylisoxazol-4-yl)methyl](2-furyl)}-N-(2-chloro-4-fluorophenyl)carboxamide
5-(3,5-Dimethyl-isoxazol-4-ylmethyl)-furan-2-carboxylic acid (2-chloro-4-fluoro-phenyl)-amide
881481-81-8 [RN]
N-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carboxamide
N-(2-chloro-4-fluorophenyl)-5-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-furamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 416.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.9±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 272.87
    ACD/KOC (pH 5.5): 1928.71
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 272.78
    ACD/KOC (pH 7.4): 1928.04
    Polar Surface Area: 68 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 255.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.5E-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):  4.585
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0367
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5361  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1925  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1069
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4765
 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):  1.27E-005 Pa (9.5E-008 mm Hg)
  Log Koa (Koawin est  ): 13.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.237 
       Octanol/air (Koa) model:  23.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2689 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.332E+004
      Log Koc:  4.727 

 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 = 2.130 (BCF = 134.7)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.112E+008  hours   (3.797E+007 days)
    Half-Life from Model Lake :  9.94E+009  hours   (4.142E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       2.83e-005       2.49         1000       
   Water     4.48            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.782           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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