ChemSpider 2D Image | Ethyl 3,5-dimethyl-4-isoxazolecarboxylate | C8H11NO3

Ethyl 3,5-dimethyl-4-isoxazolecarboxylate

  • Molecular FormulaC8H11NO3
  • Average mass169.178 Da
  • Monoisotopic mass169.073898 Da
  • ChemSpider ID643474

More details:






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

17147-42-1 [RN]
3,5-Diméthyl-1,2-oxazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid, 3,5-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 3,5-dimethyl-4-isoxazolecarboxylate
Ethyl-3,5-dimethyl-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
[17147-42-1]
3,5-Dimethyl-4-(ethoxycarbonyl)isoxazole
3,5-Dimethyl-4-Isoxazolecarboxylicacid ethylester
3,5-Dimethylisoxazole-4-carboxylic acid ethyl ester
More...

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

MFCD00052557 [DBID]
ZINC00157366 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 237.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 97.3±25.9 °C
Index of Refraction: 1.472
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.51
ACD/KOC (pH 5.5): 187.46
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.51
ACD/KOC (pH 7.4): 187.46
Polar Surface Area: 52 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 152.4±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0551  (Modified Grain method)
    Subcooled liquid VP: 0.0761 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):  2489
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8927.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.928E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -4.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9505
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6853
   Biowin6 (MITI Non-Linear Model):   0.7597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2108
 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):  10.1 Pa (0.0761 mm Hg)
  Log Koa (Koawin est  ): 6.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-007 
       Octanol/air (Koa) model:  4.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-005 
       Mackay model           :  2.37E-005 
       Octanol/air (Koa) model:  3.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0337 E-12 cm3/molecule-sec
      Half-Life =     0.969 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.72E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.9
      Log Koc:  2.326 

 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 = 0.559 (BCF = 3.625)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1290  hours   (53.74 days)
    Half-Life from Model Lake : 1.418E+004  hours   (590.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.86            23.3         1000       
   Water     34.9            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0901          3.24e+003    0          
     Persistence Time: 422 hr




                    

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