ChemSpider 2D Image | 3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydroisoxazole-5-carboxamide | C17H14ClFN2O3

3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydroisoxazole-5-carboxamide

  • Molecular FormulaC17H14ClFN2O3
  • Average mass348.756 Da
  • Monoisotopic mass348.067688 Da
  • ChemSpider ID563585

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

3-(2-Chlor-6-fluorphenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazol-5-carboxamid [German] [ACD/IUPAC Name]
3-(2-Chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide [ACD/IUPAC Name]
3-(2-Chloro-6-fluorophényl)-N-(2-hydroxy-5-méthylphényl)-4,5-dihydro-1,2-oxazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydroisoxazole-5-carboxamide
5-Isoxazolecarboxamide, 3-(2-chloro-6-fluorophenyl)-4,5-dihydro-N-(2-hydroxy-5-methylphenyl)- [ACD/Index Name]
[3-(2-chloro-6-fluorophenyl)(4,5-dihydroisoxazol-5-yl)]-N-(2-hydroxy-5-methylphenyl)carboxamide
3-(2-Chloro-6-fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid (2-hydroxy-5-methyl-phenyl)-amide
3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-5-isoxazolecarboxamide
725696-77-5 [RN]
AC1LDIXG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43210755 [DBID]
BAS 09528653 [DBID]
MLS000070969 [DBID]
SMR000015072 [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: 1.634
Molar Refractivity: 86.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.75
ACD/KOC (pH 5.5): 748.66
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.38
ACD/KOC (pH 7.4): 744.89
Polar Surface Area: 71 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 242.5±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-011  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  8.067
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.997E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -12.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0303
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7422  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0119
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0783
 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):  1.93E-007 Pa (1.45E-009 mm Hg)
  Log Koa (Koawin est  ): 16.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.5 
       Octanol/air (Koa) model:  3.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7260 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.332E+005
      Log Koc:  5.125 

 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 = 1.908 (BCF = 80.97)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.775E+011  hours   (1.156E+010 days)
    Half-Life from Model Lake : 3.027E+012  hours   (1.261E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       6.38e-006       9.26         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.408           3.89e+004    0          
     Persistence Time: 7.4e+003 hr

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