ChemSpider 2D Image | N-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-4-nitrobenzamide | C20H20N4O3

N-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-4-nitrobenzamide

  • Molecular FormulaC20H20N4O3
  • Average mass364.398 Da
  • Monoisotopic mass364.153534 Da
  • ChemSpider ID866853

More details:

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

Benzamide, N-[3,5-dimethyl-1-(phenylmethyl)-1H-pyrazol-4-yl]-3-methyl-4-nitro- [ACD/Index Name]
N-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-4-nitrobenzamide [ACD/IUPAC Name]
N-(1-Benzyl-3,5-diméthyl-1H-pyrazol-4-yl)-3-méthyl-4-nitrobenzamide [French] [ACD/IUPAC Name]
490013-42-8 [RN]
MFCD02372196
N-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-methyl-4-nitro-benzamide
N-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-nitro-3-methylbenzamide
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-methyl-4-nitrobenzamide
WZCYYQZTZBVMGS-UHFFFAOYSA-N

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

AK-968/15603183 [DBID]
ZINC00659528 [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: 500.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.3±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 103.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 319.97
    ACD/KOC (pH 5.5): 2160.83
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 320.33
    ACD/KOC (pH 7.4): 2163.24
    Polar Surface Area: 93 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 289.1±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-012  (Modified Grain method)
    Subcooled liquid VP: 7.65E-010 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):  0.308
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.480E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -12.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7713
   Biowin2 (Non-Linear Model)     :   0.8245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9675  (months      )
   Biowin4 (Primary Survey Model) :   3.2183  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2985
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6138
 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):  1.02E-007 Pa (7.65E-010 mm Hg)
  Log Koa (Koawin est  ): 16.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.4 
       Octanol/air (Koa) model:  2.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4552 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7748
      Log Koc:  3.889 

 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 = 2.750 (BCF = 562)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+011  hours   (6.087E+009 days)
    Half-Life from Model Lake : 1.594E+012  hours   (6.641E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       6.32e-005       6.05         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

    Click to predict properties on the Chemicalize site


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