ChemSpider 2D Image | 2-Oxopropyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate | C14H11ClFNO4

2-Oxopropyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

  • Molecular FormulaC14H11ClFNO4
  • Average mass311.693 Da
  • Monoisotopic mass311.036072 Da
  • ChemSpider ID6134116

More details:

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

2-Oxopropyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
2-Oxopropyl-3-(2-chlor-6-fluorphenyl)-5-methyl-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
3-(2-Chloro-6-fluorophényl)-5-méthyl-1,2-oxazole-4-carboxylate de 2-oxopropyle [French] [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid, 3-(2-chloro-6-fluorophenyl)-5-methyl-, 2-oxopropyl ester [ACD/Index Name]

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

ZINC05894468 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.9±28.7 °C
Index of Refraction: 1.535
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.98
ACD/KOC (pH 5.5): 452.29
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.98
ACD/KOC (pH 7.4): 452.29
Polar Surface Area: 69 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 231.2±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  58.52
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  418.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.310E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1576
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9397  (months      )
   Biowin4 (Primary Survey Model) :   3.3844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3858
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4979
 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):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.0205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6862 E-12 cm3/molecule-sec
      Half-Life =     0.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2178
      Log Koc:  3.338 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.332 (BCF = 21.46)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.076E+006  hours   (3.365E+005 days)
    Half-Life from Model Lake :  8.81E+007  hours   (3.671E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.00076         22           1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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