ChemSpider 2D Image | 2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[1-(4-methylphenyl)ethyl]acetamide | C16H20N4O3

2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[1-(4-methylphenyl)ethyl]acetamide

  • Molecular FormulaC16H20N4O3
  • Average mass316.355 Da
  • Monoisotopic mass316.153534 Da
  • ChemSpider ID3375282

More details:

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

1H-Pyrazole-1-acetamide, 3,5-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitro- [ACD/Index Name]
2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[1-(4-methylphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[1-(4-methylphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)-N-[1-(4-méthylphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(1-p-tolyl-ethyl)-acetamide
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}-N-[1-(4-methylphenyl)ethyl]acetamide
515829-99-9 [RN]
AC1N4ZAE
More...

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

AK-968/40941181 [DBID]
MLS000699779 [DBID]
SMR000227857 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 531.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.0±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 87.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.42
    ACD/KOC (pH 5.5): 693.92
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.42
    ACD/KOC (pH 7.4): 693.92
    Polar Surface Area: 93 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 252.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  6.311
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.027E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -12.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6661
   Biowin2 (Non-Linear Model)     :   0.6060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0517  (months      )
   Biowin4 (Primary Survey Model) :   3.2828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0927
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4634
 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):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  767 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8553 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6743
      Log Koc:  3.829 

 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 = 1.827 (BCF = 67.19)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.989E+010  hours   (2.912E+009 days)
    Half-Life from Model Lake : 7.624E+011  hours   (3.177E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       2.23e-006       4.51         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.48            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement