ChemSpider 2D Image | Ethyl [2-(4-chlorophenyl)-5-(2-furyl)-1,3-oxazol-4-yl]acetate | C17H14ClNO4

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

  • Molecular FormulaC17H14ClNO4
  • Average mass331.750 Da
  • Monoisotopic mass331.061127 Da
  • ChemSpider ID123096

More details:

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

[2-(4-Chlorophényl)-5-(2-furyl)-1,3-oxazol-4-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
4-Oxazoleacetic acid, 2-(4-chlorophenyl)-5-(2-furanyl)-, ethyl ester [ACD/Index Name]
88352-44-7 [RN]
Ethyl [2-(4-chlorophenyl)-5-(2-furyl)-1,3-oxazol-4-yl]acetate [ACD/IUPAC Name]
Ethyl 2-(2-(4-chlorophenyl)-5-(furan-2-yl)oxazol-4-yl)acetate
Ethyl-[2-(4-chlorphenyl)-5-(2-furyl)-1,3-oxazol-4-yl]acetat [German] [ACD/IUPAC Name]
[2-(4-Chloro-phenyl)-5-furan-2-yl-oxazol-4-yl]-acetic acid ethyl ester
C052488
ethyl [2-(4-chlorophenyl)-5-(furan-2-yl)-1,3-oxazol-4-yl]acetate
ethyl 2-(4-chlorophenyl)-5-(2-furyl)-4-oxzoleacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TA 1801 [DBID]
TA-1801 [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: 471.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.6±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 83.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 607.82
ACD/KOC (pH 5.5): 3421.61
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 607.82
ACD/KOC (pH 7.4): 3421.61
Polar Surface Area: 65 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 260.1±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-008  (Modified Grain method)
    Subcooled liquid VP: 9E-007 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):  1.581
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.102E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.7189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1267
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2377
 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):  0.00012 Pa (9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.475 
       Mackay model           :  0.667 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3985 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.792E+005
      Log Koc:  5.253 

 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 = 2.639 (BCF = 435.1)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.966E+006  hours   (4.153E+005 days)
    Half-Life from Model Lake : 1.087E+008  hours   (4.53E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00162         3.12         1000       
   Water     10.5            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.43            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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