ChemSpider 2D Image | 3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid | C10H13N3O3

3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

  • Molecular FormulaC10H13N3O3
  • Average mass223.229 Da
  • Monoisotopic mass223.095688 Da
  • ChemSpider ID2486793

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

3-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazol-5-carbonsäure [German] [ACD/IUPAC Name]
3-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid [ACD/IUPAC Name]
3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydroisoxazole-5-carboxylic acid
3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
5-Isoxazolecarboxylic acid, 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro- [ACD/Index Name]
907990-49-2 [RN]
Acide 3-(1-éthyl-3-méthyl-1H-pyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylique [French] [ACD/IUPAC Name]
3-(1-Ethyl-3-methyl-1 H -pyrazol-4-yl)-4,5-dihydro
3-(1-Ethyl-3-methyl-1 H -pyrazol-4-yl)-4,5-dihydro-isoxazole-5-carboxylic acid
3-(1-ETHYL-3-METHYL-1H-PYRAZOL-4-YL)-4,5-DIHYDRO-ISOXAZOLE-5-CARBOXYLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000093167 [DBID]
SMR000028795 [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: 416.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 205.8±31.5 °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: -0.05
    ACD/LogD (pH 5.5): -2.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 77 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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-006  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  1.503e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1592.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.557E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -8.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7686
   Biowin2 (Non-Linear Model)     :   0.7425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9956  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8427  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3609
   Biowin6 (MITI Non-Linear Model):   0.1417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4215
 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):  0.00495 Pa (3.71E-005 mm Hg)
  Log Koa (Koawin est  ): 9.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000606 
       Octanol/air (Koa) model:  0.000577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  0.0441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.0938 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.25
      Log Koc:  1.955 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+007  hours   (4.828E+005 days)
    Half-Life from Model Lake : 1.264E+008  hours   (5.266E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00175         2.57         1000       
   Water     35.7            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 600 hr

    Click to predict properties on the Chemicalize site


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