ChemSpider 2D Image | Ethyl [2-(4-chlorophenyl)-5-ethoxy-1,3-oxazol-4-yl]acetate | C15H16ClNO4

Ethyl [2-(4-chlorophenyl)-5-ethoxy-1,3-oxazol-4-yl]acetate

  • Molecular FormulaC15H16ClNO4
  • Average mass309.745 Da
  • Monoisotopic mass309.076782 Da
  • ChemSpider ID142416

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

[2-(4-Chlorophényl)-5-éthoxy-1,3-oxazol-4-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
4-Oxazoleacetic acid, 2-(4-chlorophenyl)-5-ethoxy-, ethyl ester [ACD/Index Name]
Ethyl [2-(4-chlorophenyl)-5-ethoxy-1,3-oxazol-4-yl]acetate [ACD/IUPAC Name]
Ethyl-[2-(4-chlorphenyl)-5-ethoxy-1,3-oxazol-4-yl]acetat [German] [ACD/IUPAC Name]
59399-41-6 [RN]
Aethyl-2-p-chlorphenyl-5-aethoxy-4-oxazolacetat [German]
ethyl 2-(4-chlorophenyl)-5-ethoxy-4-oxazoleacetate
ethyl 2-[2-(4-chlorophenyl)-5-ethoxy-1,3-oxazol-4-yl]acetate
ethyl[2-(4-chlorophenyl)-5-ethoxy-1,3-oxazol-4-yl]acetate
ETHYL-2-(4-CHLOROPHENYL)-5-ETHOXY-4-OXAZOLEACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y 9738 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 416.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.5±31.5 °C
    Index of Refraction: 1.530
    Molar Refractivity: 78.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.39
    ACD/KOC (pH 5.5): 1490.66
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.39
    ACD/KOC (pH 7.4): 1490.66
    Polar Surface Area: 62 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 252.5±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-007  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  6.441
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.537E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -8.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7784
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4126
   Biowin6 (MITI Non-Linear Model):   0.1662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1730
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 12.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  0.321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2136 E-12 cm3/molecule-sec
      Half-Life =     0.587 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.149E+004
      Log Koc:  4.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.206 (BCF = 160.7)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.368E+006  hours   (3.903E+005 days)
    Half-Life from Model Lake : 1.022E+008  hours   (4.258E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.000881        14.1         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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