ChemSpider 2D Image | Ethyl 3-(2-acetoxyethoxy)-5-amino-1,2-oxazole-4-carboxylate | C10H14N2O6

Ethyl 3-(2-acetoxyethoxy)-5-amino-1,2-oxazole-4-carboxylate

  • Molecular FormulaC10H14N2O6
  • Average mass258.228 Da
  • Monoisotopic mass258.085175 Da
  • ChemSpider ID2049209

More details:






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

3-(2-Acétoxyéthoxy)-5-amino-1,2-oxazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid, 3-[2-(acetyloxy)ethoxy]-5-amino-, ethyl ester [ACD/Index Name]
Ethyl 3-(2-acetoxyethoxy)-5-amino-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-3-(2-acetoxyethoxy)-5-amino-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
3-(2-ACETOXY-ETHOXY)-5-AMINO-ISOXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
303997-34-4 [RN]
ethyl 3-[2-(acetyloxy)ethoxy]-5-amino-1,2-oxazole-4-carboxylate
ethyl 3-[2-(acetyloxy)ethoxy]-5-amino-4-isoxazolecarboxylate
ETHYL-3-[2-(ACETYLOXY)ETHOXY]-5-AMINO-4-ISOXAZOLECARBOXYLATE
MFCD00172374 [MDL number]

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

ZINC02555686 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 408.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 200.9±27.3 °C
    Index of Refraction: 1.511
    Molar Refractivity: 59.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.41
    ACD/KOC (pH 5.5): 100.70
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.41
    ACD/KOC (pH 7.4): 100.70
    Polar Surface Area: 114 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 199.1±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) =  0.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  343.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  105.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.16E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000192 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):  1.461e+004
           log Kow used: 0.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6929e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.20E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.349E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.19  (KowWin est)
      Log Kaw used:  -11.883  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.073
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8711
       Biowin2 (Non-Linear Model)     :   0.9996
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7159  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9018  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8180
       Biowin6 (MITI Non-Linear Model):   0.8001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9988
     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):  0.0256 Pa (0.000192 mm Hg)
      Log Koa (Koawin est  ): 12.073
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000117 
           Octanol/air (Koa) model:  0.29 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00421 
           Mackay model           :  0.00929 
           Octanol/air (Koa) model:  0.959 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.6498 E-12 cm3/molecule-sec
          Half-Life =     0.544 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.532 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  13.67
          Log Koc:  1.136 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.010E-001  L/mol-sec
      Kb Half-Life at pH 8:      26.654  days   
      Kb Half-Life at pH 7:     266.542  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.94E+010  hours   (1.225E+009 days)
        Half-Life from Model Lake : 3.207E+011  hours   (1.336E+010 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       4.45e-007       13.1         1000       
       Water     45.4            900          1000       
       Soil      54.5            1.8e+003     1000       
       Sediment  0.0885          8.1e+003     0          
         Persistence Time: 986 hr
    
    
    
    
                        

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