ChemSpider 2D Image | N-Ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitro-1H-pyrazol-1-yl)propanamide | C12H16N6O4

N-Ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitro-1H-pyrazol-1-yl)propanamide

  • Molecular FormulaC12H16N6O4
  • Average mass308.293 Da
  • Monoisotopic mass308.123291 Da
  • ChemSpider ID3960503

More details:

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

1H-Pyrazole-1-acetamide, N-ethyl-α-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitro- [ACD/Index Name]
N-Ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitro-1H-pyrazol-1-yl)propanamid [German] [ACD/IUPAC Name]
N-Ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitro-1H-pyrazol-1-yl)propanamide [ACD/IUPAC Name]
N-Éthyl-N-[(4-méthyl-1,2,5-oxadiazol-3-yl)méthyl]-2-(4-nitro-1H-pyrazol-1-yl)propanamide [French] [ACD/IUPAC Name]
1005696-34-3 [RN]
N-Ethyl-N-(4-methyl-furazan-3-ylmethyl)-2-(4-nitro-pyrazol-1-yl)-propionamide
N-ethyl-N-[(4-methyl(1,2,5-oxadiazol-3-yl))methyl]-2-(4-nitropyrazolyl)propanamide
N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(4-nitropyrazol-1-yl)propanamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 502.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.9±32.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 77.2±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.75
    ACD/BCF (pH 5.5): 2.17
    ACD/KOC (pH 5.5): 60.66
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 2.17
    ACD/KOC (pH 7.4): 60.66
    Polar Surface Area: 123 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 58.4±7.0 dyne/cm
    Molar Volume: 211.1±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  546.3
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -13.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5606
   Biowin2 (Non-Linear Model)     :   0.3522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2192  (months      )
   Biowin4 (Primary Survey Model) :   3.4315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2642
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8148
 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):  9.69E-005 Pa (7.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  56.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.528 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4468 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.2
      Log Koc:  2.550 

 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 = 0.123 (BCF = 1.328)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.224E+011  hours   (3.427E+010 days)
    Half-Life from Model Lake : 8.972E+012  hours   (3.738E+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       3.29e-008       7.68         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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