ChemSpider 2D Image | 5-Methyloxazole-4-carboxylic acid | C5H5NO3

5-Methyloxazole-4-carboxylic acid

  • Molecular FormulaC5H5NO3
  • Average mass127.098 Da
  • Monoisotopic mass127.026939 Da
  • ChemSpider ID9530411

More details:






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

103879-58-9 [RN]
4-Oxazolecarboxylic acid, 5-methyl- [ACD/Index Name]
5-Methyl-1,3-oxazol-4-carbonsäure [German] [ACD/IUPAC Name]
5-Methyl-1,3-oxazole-4-carboxylic acid [ACD/IUPAC Name]
5-Methyloxazole-4-carboxylic acid
Acide 5-méthyl-1,3-oxazole-4-carboxylique [French] [ACD/IUPAC Name]
(??)5-Methyl-1,3-oxazole-4-carboxylic acid
(E)-Ethyl 4,4-dimethoxybut-2-enoate
[103879-58-9] [RN]
4-Carboxy-5-methyl-1,3-oxazole
More...

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

MFCD08056309 [DBID]
CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 274.4±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 119.7±21.8 °C
    Index of Refraction: 1.514
    Molar Refractivity: 28.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): -1.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 94.3±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) =  0.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  244.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  65.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0146  (Modified Grain method)
        Subcooled liquid VP: 0.0348 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):  2.664e+004
           log Kow used: 0.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  36846 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.56E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.165E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.64  (KowWin est)
      Log Kaw used:  -8.195  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.835
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9186
       Biowin2 (Non-Linear Model)     :   0.9853
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9313  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6036  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7607
       Biowin6 (MITI Non-Linear Model):   0.8492
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6345
     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):  4.64 Pa (0.0348 mm Hg)
      Log Koa (Koawin est  ): 8.835
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.47E-007 
           Octanol/air (Koa) model:  0.000168 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.34E-005 
           Mackay model           :  5.17E-005 
           Octanol/air (Koa) model:  0.0133 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.7865 E-12 cm3/molecule-sec
          Half-Life =     2.235 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.815 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.75E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  12.99
          Log Koc:  1.114 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.231E+006  hours   (1.763E+005 days)
        Half-Life from Model Lake : 4.616E+007  hours   (1.923E+006 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       0.00358         53.6         1000       
       Water     36.8            360          1000       
       Soil      63.1            720          1000       
       Sediment  0.0702          3.24e+003    0          
         Persistence Time: 593 hr
    
    
    
    
                        

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