ChemSpider 2D Image | 5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic Acid | C10H11N3O3

5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic Acid

  • Molecular FormulaC10H11N3O3
  • Average mass221.213 Da
  • Monoisotopic mass221.080048 Da
  • ChemSpider ID5485313

More details:

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

3-Isoxazolecarboxylic acid, 5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
5-Methyl-4-((4-methyl-1H-pyrazol-1-yl)methyl)isoxazole-3-carboxylic acid
5-Methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazol-3-carbonsäure [German] [ACD/IUPAC Name]
5-Methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid [ACD/IUPAC Name]
5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic Acid
956628-37-8 [RN]
Acide 5-méthyl-4-[(4-méthyl-1H-pyrazol-1-yl)méthyl]-1,2-oxazole-3-carboxylique [French] [ACD/IUPAC Name]
[956628-37-8] [RN]
[956687-00-6] [RN]
3-isoxazolecarboxylic acid, 5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08568559 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 459.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 231.4±28.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 56.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 81 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 156.1±7.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-006  (Modified Grain method)
    Subcooled liquid VP: 4.57E-005 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):  1737
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3854.7 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 :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9284
   Biowin2 (Non-Linear Model)     :   0.9691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4747
   Biowin6 (MITI Non-Linear Model):   0.3350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1599
 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):  0.00609 Pa (4.57E-005 mm Hg)
  Log Koa (Koawin est  ): 11.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000492 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0175 
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8075 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.15
      Log Koc:  1.935 

 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: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.31E+008  hours   (2.212E+007 days)
    Half-Life from Model Lake : 5.793E+009  hours   (2.414E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.91e-005       2.45         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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