ChemSpider 2D Image | Ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate | C9H11NO4

Ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID2832331

More details:

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

129663-13-4 [RN]
4-Isoxazolecarboxylic acid, 5-acetyl-3-methyl-, ethyl ester [ACD/Index Name]
5-Acétyl-3-méthyl-1,2-oxazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-5-acetyl-3-methyl-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
[129663-13-4] [RN]
4-Isoxazolecarboxylicacid, 5-acetyl-3-methyl-, ethyl ester
5-Acetyl-4-(ethoxycarbonyl)-3-methyl-1,2-oxazole
5-Acetyl-4-(ethoxycarbonyl)-3-methylisoxazole
Ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate, 5-Acetyl-4-(ethoxycarbonyl)-3-methylisoxazole, 5-Acetyl-4-(ethoxycarbonyl)-3-methyl-1,2-oxazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00085047 [DBID]
ZINC00166487 [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: 328.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 152.2±27.9 °C
Index of Refraction: 1.483
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.25
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 52.41
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 52.41
Polar Surface Area: 69 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 167.7±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00174  (Modified Grain method)
    Subcooled liquid VP: 0.00556 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):  1.623e+004
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0414e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.782E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -7.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8893
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8063  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6787
   Biowin6 (MITI Non-Linear Model):   0.7085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1111
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.741 Pa (0.00556 mm Hg)
  Log Koa (Koawin est  ): 7.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E-006 
       Octanol/air (Koa) model:  2.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000146 
       Mackay model           :  0.000324 
       Octanol/air (Koa) model:  0.00163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9997 E-12 cm3/molecule-sec
      Half-Life =     0.972 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.53
      Log Koc:  1.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.432E+005  hours   (3.514E+004 days)
    Half-Life from Model Lake : 9.199E+006  hours   (3.833E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0224          23.3         1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

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