ChemSpider 2D Image | 1-Ethyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitro-1H-pyrazole-3-carboxamide | C10H11N5O4

1-Ethyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitro-1H-pyrazole-3-carboxamide

  • Molecular FormulaC10H11N5O4
  • Average mass265.225 Da
  • Monoisotopic mass265.081116 Da
  • ChemSpider ID726696

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

1-Ethyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitro-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
1-Ethyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitro-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
1-Éthyl-N-(5-méthyl-1,2-oxazol-3-yl)-4-nitro-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxamide, 1-ethyl-N-(5-methyl-3-isoxazolyl)-4-nitro- [ACD/Index Name]
1-Ethyl-4-nitro-1H-pyrazole-3-carboxylic acid (5-methyl-isoxazol-3-yl)-amide
1-ethyl-4-nitro-N-(5-methyl-3-isoxazolyl)-1H-pyrazole-3-carboxamide
1-ethyl-N-(5-methyl-1,2-oxazol-3-yl)-4-nitropyrazole-3-carboxamide
1-ethyl-N-(5-methyl-3-isoxazolyl)-4-nitro-1H-pyrazole-3-carboxamide
515119-97-8 [RN]
AC1LH4KJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15612627 [DBID]
MLS000545230 [DBID]
SMR000159563 [DBID]
ZINC00356110 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 400.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 196.0±28.7 °C
    Index of Refraction: 1.684
    Molar Refractivity: 64.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.64
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.27
    ACD/KOC (pH 5.5): 41.28
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.27
    ACD/KOC (pH 7.4): 41.25
    Polar Surface Area: 119 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 64.9±7.0 dyne/cm
    Molar Volume: 169.0±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-009  (Modified Grain method)
    Subcooled liquid VP: 4.8E-007 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):  1038
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7884.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.063E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -13.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5811
   Biowin2 (Non-Linear Model)     :   0.5006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4936  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0302
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5621
 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):  6.4E-005 Pa (4.8E-007 mm Hg)
  Log Koa (Koawin est  ): 14.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0469 
       Octanol/air (Koa) model:  59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.629 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.3847 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.03
      Log Koc:  1.839 

 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 = 0.096 (BCF = 1.246)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.748E+011  hours   (3.645E+010 days)
    Half-Life from Model Lake : 9.543E+012  hours   (3.976E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.68e-008       1.65         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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