ChemSpider 2D Image | Methyl 3-Isoxazol-5-Yl-5-Methyl-1h-Pyrazole-4-Carboxylate | C9H9N3O3

Methyl 3-Isoxazol-5-Yl-5-Methyl-1h-Pyrazole-4-Carboxylate

  • Molecular FormulaC9H9N3O3
  • Average mass207.186 Da
  • Monoisotopic mass207.064392 Da
  • ChemSpider ID2026150

More details:






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

1H-Pyrazole-4-carboxylic acid, 3-(5-isoxazolyl)-5-methyl-, methyl ester [ACD/Index Name]
5-Méthyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-Isoxazol-5-Yl-5-Methyl-1h-Pyrazole-4-Carboxylate
Methyl 5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Methyl-5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
175277-15-3 [RN]
1H-PYRAZOLE-4-CARBOXYLICACID, 3-(5-ISOXAZOLYL)-5-METHYL-, METHYL ESTER
2D3
5-Isoxazol-5-Yl-3-Methyl-1h-Pyrazole-4-Carboxylate
5-Isoxazol-5-Yl-3-Methyl-1h-Pyrazole-4-Carboxylic
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00122310 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.7±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.05
ACD/KOC (pH 5.5): 110.86
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.03
ACD/KOC (pH 7.4): 110.46
Polar Surface Area: 81 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 156.4±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-006  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  1.736e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.261E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8778
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8067  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4978
   Biowin6 (MITI Non-Linear Model):   0.3911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3657
 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):  0.00623 Pa (4.67E-005 mm Hg)
  Log Koa (Koawin est  ): 9.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000482 
       Octanol/air (Koa) model:  0.000762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  0.0575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1625 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.5
      Log Koc:  2.197 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.975E+007  hours   (1.656E+006 days)
    Half-Life from Model Lake : 4.337E+008  hours   (1.807E+007 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       0.000501        4.92         1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr




                    

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