ChemSpider 2D Image | N-(2-Fluoro-5-methylphenyl)-2-methyl-3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamide | C15H17FN4O3

N-(2-Fluoro-5-methylphenyl)-2-methyl-3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamide

  • Molecular FormulaC15H17FN4O3
  • Average mass320.319 Da
  • Monoisotopic mass320.128479 Da
  • ChemSpider ID3961736

More details:

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

1H-Pyrazole-1-propanamide, N-(2-fluoro-5-methylphenyl)-α,5-dimethyl-3-nitro- [ACD/Index Name]
N-(2-Fluor-5-methylphenyl)-2-methyl-3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamid [German] [ACD/IUPAC Name]
N-(2-Fluoro-5-methylphenyl)-2-methyl-3-(5-methyl-3-nitro-1H-pyrazol-1-yl)propanamide [ACD/IUPAC Name]
N-(2-Fluoro-5-méthylphényl)-2-méthyl-3-(5-méthyl-3-nitro-1H-pyrazol-1-yl)propanamide [French] [ACD/IUPAC Name]
1005613-64-8 [RN]
N-(2-fluoro-5-methylphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
N-(2-Fluoro-5-methyl-phenyl)-2-methyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-propionamide
N-(2-fluoro-5-methylphenyl)-2-methyl-3-(5-methyl-3-nitropyrazolyl)propanamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.3±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 82.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.08
    ACD/KOC (pH 5.5): 444.23
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.08
    ACD/KOC (pH 7.4): 444.23
    Polar Surface Area: 93 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 240.2±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.47E-008 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):  38.8
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -11.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2005
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7109  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1695
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2906
 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):  1.26E-005 Pa (9.47E-008 mm Hg)
  Log Koa (Koawin est  ): 13.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  19.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3876 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1469
      Log Koc:  3.167 

 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 = 1.095 (BCF = 12.44)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+010  hours   (6.697E+008 days)
    Half-Life from Model Lake : 1.753E+011  hours   (7.305E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       2.96e-006       10.1         1000       
   Water     15.4            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.06e+003 hr

    Click to predict properties on the Chemicalize site


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