ChemSpider 2D Image | 3-(2-Chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide | C17H14ClFN2O3

3-(2-Chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

  • Molecular FormulaC17H14ClFN2O3
  • Average mass348.756 Da
  • Monoisotopic mass348.067688 Da
  • ChemSpider ID2409981

More details:

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

3-(2-Chlor-6-fluorphenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-carboxamid [German] [ACD/IUPAC Name]
3-(2-Chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide [ACD/IUPAC Name]
3-(2-Chloro-6-fluorophényl)-N-(4-méthoxyphényl)-4,5-dihydro-1,2-oxazole-5-carboxamide [French] [ACD/IUPAC Name]
5-Isoxazolecarboxamide, 3-(2-chloro-6-fluorophenyl)-4,5-dihydro-N-(4-methoxyphenyl)- [ACD/Index Name]
[3-(2-chloro-6-fluorophenyl)(4,5-dihydroisoxazol-5-yl)]-N-(4-methoxyphenyl)carboxamide
3-(2-Chloro-6-fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid (4-methoxy-phenyl)-amide
3-(2-chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-5-isoxazolecarboxamide
725696-83-3 [RN]
JKTKBZWTGZYVIJ-UHFFFAOYSA-N

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

AN-329/43210762 [DBID]
BAS 09528684 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 87.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 78.07
ACD/KOC (pH 5.5): 787.46
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 78.07
ACD/KOC (pH 7.4): 787.50
Polar Surface Area: 60 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 251.7±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-010  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  7.851
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.993E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0688
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7026  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1101
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7842
 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):  6.04E-006 Pa (4.53E-008 mm Hg)
  Log Koa (Koawin est  ): 13.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  7.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2136 E-12 cm3/molecule-sec
      Half-Life =     0.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.542E+004
      Log Koc:  4.549 

 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 = 1.919 (BCF = 82.97)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.386E+008  hours   (2.244E+007 days)
    Half-Life from Model Lake : 5.876E+009  hours   (2.448E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.000104        14.9         1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.417           3.89e+004    0          
     Persistence Time: 7.42e+003 hr

Click to predict properties on the Chemicalize site


Advertisement