ChemSpider 2D Image | Ethyl 5-(hydroxymethyl)-3-methyl-1,2-oxazole-4-carboxylate | C8H11NO4

Ethyl 5-(hydroxymethyl)-3-methyl-1,2-oxazole-4-carboxylate

  • Molecular FormulaC8H11NO4
  • Average mass185.177 Da
  • Monoisotopic mass185.068802 Da
  • ChemSpider ID10486678

More details:

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

4-Isoxazolecarboxylic acid, 5-(hydroxymethyl)-3-methyl-, ethyl ester [ACD/Index Name]
5-(Hydroxyméthyl)-3-méthyl-1,2-oxazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(hydroxymethyl)-3-methyl-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
344912-39-6 [RN]
95104-40-8 [RN]
ethyl 5-(hydroxymethyl)-3-methylisoxazole-4-carboxylate
ethyl 5-(hydroxymethyl)-3-methyl-isoxazole-4-carboxylate
Ethyl 5-hydroxymethyl-3-methylisoxazole-4-carboxylate
ethyl-5-hydroxymethyl-3-methylisoxazole-4-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 339.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 159.2±27.9 °C
    Index of Refraction: 1.503
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.30
    ACD/LogD (pH 7.4): 0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.30
    Polar Surface Area: 73 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 149.9±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000219 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):  3.713e+004
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7122e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.977E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -9.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0470
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7017
   Biowin6 (MITI Non-Linear Model):   0.7793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7080
 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):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 9.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.000411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.0318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3067 E-12 cm3/molecule-sec
      Half-Life =     0.748 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.39
      Log Koc:  1.093 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.689E+007  hours   (1.537E+006 days)
    Half-Life from Model Lake : 4.024E+008  hours   (1.677E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000506        17.9         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

    Click to predict properties on the Chemicalize site


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