ChemSpider 2D Image | 1-Ethyl-N-(2-methoxy-4-nitrophenyl)-1H-pyrazole-5-carboxamide | C13H14N4O4

1-Ethyl-N-(2-methoxy-4-nitrophenyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC13H14N4O4
  • Average mass290.275 Da
  • Monoisotopic mass290.101501 Da
  • ChemSpider ID4259357

More details:

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

1-Ethyl-N-(2-methoxy-4-nitrophenyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1-Ethyl-N-(2-methoxy-4-nitrophenyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
1-Éthyl-N-(2-méthoxy-4-nitrophényl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-5-carboxamide, 1-ethyl-N-(2-methoxy-4-nitrophenyl)- [ACD/Index Name]
1-ethyl-N-{4-nitro-2-methoxyphenyl}-1H-pyrazole-5-carboxamide
2-Ethyl-2H-pyrazole-3-carboxylic acid (2-methoxy-4-nitro-phenyl)-amide
2-ethyl-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
493032-07-8 [RN]
XSKCLVCNAOLVML-UHFFFAOYSA-N

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 408.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.0±27.3 °C
    Index of Refraction: 1.623
    Molar Refractivity: 75.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.29
    ACD/KOC (pH 5.5): 221.71
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.29
    ACD/KOC (pH 7.4): 221.70
    Polar Surface Area: 102 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 212.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  41.75
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -12.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6464
   Biowin2 (Non-Linear Model)     :   0.7888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0742
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3781
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 15.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0905 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.12
      Log Koc:  1.757 

 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 = 1.225 (BCF = 16.79)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.804E+011  hours   (7.516E+009 days)
    Half-Life from Model Lake : 1.968E+012  hours   (8.199E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       5.69e-007       7.11         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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