ChemSpider 2D Image | Ethyl (3,5-dimethyl-1,2-oxazol-4-yl)acetate | C9H13NO3

Ethyl (3,5-dimethyl-1,2-oxazol-4-yl)acetate

  • Molecular FormulaC9H13NO3
  • Average mass183.204 Da
  • Monoisotopic mass183.089539 Da
  • ChemSpider ID12952377

More details:






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

(3,5-Diméthyl-1,2-oxazol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
4-Isoxazoleacetic acid, 3,5-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl (3,5-dimethyl-1,2-oxazol-4-yl)acetate [ACD/IUPAC Name]
Ethyl-(3,5-dimethyl-1,2-oxazol-4-yl)acetat [German] [ACD/IUPAC Name]
(3,5-Dimethyl-isoxazol-4-yl)-acetic acid ethyl ester
113618-89-6 [RN]
C9H13NO3
ethyl (3,5-dimethylisoxazol-4-yl)acetate
ethyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
ethyl 2-(3,5-dimethylisoxazol-4-yl)acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 274.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.6±25.9 °C
Index of Refraction: 1.472
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.62
ACD/KOC (pH 5.5): 175.95
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.62
ACD/KOC (pH 7.4): 175.95
Polar Surface Area: 52 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 167.3±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0174  (Modified Grain method)
    Subcooled liquid VP: 0.0303 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):  1296
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.237E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -5.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9985
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5879
   Biowin6 (MITI Non-Linear Model):   0.6506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0890
 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):  4.04 Pa (0.0303 mm Hg)
  Log Koa (Koawin est  ): 6.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-007 
       Octanol/air (Koa) model:  1.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.68E-005 
       Mackay model           :  5.94E-005 
       Octanol/air (Koa) model:  0.000155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3232 E-12 cm3/molecule-sec
      Half-Life =     0.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.9
      Log Koc:  2.583 

 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 = 0.754 (BCF = 5.674)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3290  hours   (137.1 days)
    Half-Life from Model Lake :   3.6E+004  hours   (1500 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.773           22.7         1000       
   Water     30.8            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 891 hr




                    

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