ChemSpider 2D Image | 1-Ethyl-4-nitro-N-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide | C15H18N4O6

1-Ethyl-4-nitro-N-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC15H18N4O6
  • Average mass350.327 Da
  • Monoisotopic mass350.122620 Da
  • ChemSpider ID878480

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

1-Ethyl-4-nitro-N-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1-Ethyl-4-nitro-N-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
1-Éthyl-4-nitro-N-(3,4,5-triméthoxyphényl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-5-carboxamide, 1-ethyl-4-nitro-N-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
2-Ethyl-4-nitro-2H-pyrazole-3-carboxylic acid (3,4,5-trimethoxy-phenyl)-amide
2-ethyl-4-nitro-N-(3,4,5-trimethoxyphenyl)pyrazole-3-carboxamide
491829-61-9 [RN]
AC1LKGC0
AGN-PC-0JZFVO
AKOS003757864
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15609688 [DBID]
ZINC00679965 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 449.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.6±28.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 86.6±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.54
    ACD/KOC (pH 5.5): 133.43
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.53
    ACD/KOC (pH 7.4): 133.19
    Polar Surface Area: 120 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 255.9±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-011  (Modified Grain method)
    Subcooled liquid VP: 6.56E-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):  76.55
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.921E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -15.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8816
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0268  (months      )
   Biowin4 (Primary Survey Model) :   3.6707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2703
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0096
 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):  8.75E-007 Pa (6.56E-009 mm Hg)
  Log Koa (Koawin est  ): 16.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43 
       Octanol/air (Koa) model:  1.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5901 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  132.6
      Log Koc:  2.123 

 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 = 0.667 (BCF = 4.645)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.649E+013  hours   (2.354E+012 days)
    Half-Life from Model Lake : 6.162E+014  hours   (2.568E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.13e-008       1.26         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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