ChemSpider 2D Image | 2,3-Dimethoxy-N-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]benzamide | C15H18N4O5

2,3-Dimethoxy-N-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]benzamide

  • Molecular FormulaC15H18N4O5
  • Average mass334.327 Da
  • Monoisotopic mass334.127716 Da
  • ChemSpider ID3962969

More details:

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

2,3-Dimethoxy-N-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]benzamid [German] [ACD/IUPAC Name]
2,3-Dimethoxy-N-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]benzamide [ACD/IUPAC Name]
2,3-Diméthoxy-N-[2-(5-méthyl-3-nitro-1H-pyrazol-1-yl)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,3-dimethoxy-N-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]- [ACD/Index Name]
(2,3-dimethoxyphenyl)-N-[2-(5-methyl-3-nitropyrazolyl)ethyl]carboxamide
1005702-54-4 [RN]
2,3-dimethoxy-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]benzamide
2,3-Dimethoxy-N-[2-(5-methyl-3-nitro-pyrazol-1-yl)-ethyl]-benzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 519.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 268.0±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.13
    ACD/KOC (pH 5.5): 112.22
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.13
    ACD/KOC (pH 7.4): 112.22
    Polar Surface Area: 111 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 250.3±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-010  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  171.2
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  195.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.955E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8120
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0454  (months      )
   Biowin4 (Primary Survey Model) :   3.5481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2210
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4505
 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):  1.77E-006 Pa (1.33E-008 mm Hg)
  Log Koa (Koawin est  ): 15.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69 
       Octanol/air (Koa) model:  1.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3227 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  328.5
      Log Koc:  2.517 

 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 = 0.438 (BCF = 2.744)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+013  hours   (4.248E+011 days)
    Half-Life from Model Lake : 1.112E+014  hours   (4.634E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       9.35e-008       6.7          1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement