ChemSpider 2D Image | 3-(3-Nitro-1H-pyrazol-1-yl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]propanamide | C13H19N5O4

3-(3-Nitro-1H-pyrazol-1-yl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]propanamide

  • Molecular FormulaC13H19N5O4
  • Average mass309.321 Da
  • Monoisotopic mass309.143707 Da
  • ChemSpider ID3955287

More details:

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

1H-Pyrazole-1-propanamide, 3-nitro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]- [ACD/Index Name]
3-(3-Nitro-1H-pyrazol-1-yl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]propanamid [German] [ACD/IUPAC Name]
3-(3-Nitro-1H-pyrazol-1-yl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]propanamide [ACD/IUPAC Name]
3-(3-Nitro-1H-pyrazol-1-yl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]propanamide [French] [ACD/IUPAC Name]
1005609-37-9 [RN]
3-(3-nitro-1H-pyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
3-(3-nitropyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
3-(3-Nitro-pyrazol-1-yl)-N-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-propionamide
3-(3-nitropyrazolyl)-N-[3-(2-oxopyrrolidinyl)propyl]propanamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 636.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.7±28.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 78.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: -0.98
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.58
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.58
    Polar Surface Area: 113 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 64.3±7.0 dyne/cm
    Molar Volume: 215.8±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-011  (Modified Grain method)
    Subcooled liquid VP: 4.86E-009 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):  663.4
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1214e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.061E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -14.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7155
   Biowin2 (Non-Linear Model)     :   0.8161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2376  (months      )
   Biowin4 (Primary Survey Model) :   3.7039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1803
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9347
 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):  6.48E-007 Pa (4.86E-009 mm Hg)
  Log Koa (Koawin est  ): 13.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63 
       Octanol/air (Koa) model:  9.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7703 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.5
      Log Koc:  2.646 

 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: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.241E+012  hours   (2.6E+011 days)
    Half-Life from Model Lake : 6.808E+013  hours   (2.837E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.25e-007       5.49         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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