ChemSpider 2D Image | N-[3-(3,5-Dimethylphenoxy)-5-nitrophenyl]-1-ethyl-1H-pyrazole-3-carboxamide | C20H20N4O4

N-[3-(3,5-Dimethylphenoxy)-5-nitrophenyl]-1-ethyl-1H-pyrazole-3-carboxamide

  • Molecular FormulaC20H20N4O4
  • Average mass380.397 Da
  • Monoisotopic mass380.148468 Da
  • ChemSpider ID864665

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

1H-Pyrazole-3-carboxamide, N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-ethyl- [ACD/Index Name]
N-[3-(3,5-Dimethylphenoxy)-5-nitrophenyl]-1-ethyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
N-[3-(3,5-Dimethylphenoxy)-5-nitrophenyl]-1-ethyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
N-[3-(3,5-Diméthylphénoxy)-5-nitrophényl]-1-éthyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1-Ethyl-1H-pyrazole-3-carboxylic acid [3-(3,5-dimethyl-phenoxy)-5-nitro-phenyl]-amide
512816-28-3 [RN]
AC1LJIBB
AGN-PC-0JZ6H7
MolPort-001-642-291
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41924498 [DBID]
ZINC00655315 [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: 466.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.7±28.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 104.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1278.57
    ACD/KOC (pH 5.5): 5826.26
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1276.51
    ACD/KOC (pH 7.4): 5816.85
    Polar Surface Area: 102 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 49.4±7.0 dyne/cm
    Molar Volume: 295.6±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  0.009529
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.722E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -12.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7128
   Biowin2 (Non-Linear Model)     :   0.7671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9269  (months      )
   Biowin4 (Primary Survey Model) :   3.3360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0868
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3284
 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):  4.97E-008 Pa (3.73E-010 mm Hg)
  Log Koa (Koawin est  ): 19.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.3 
       Octanol/air (Koa) model:  3.25E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3310 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3136
      Log Koc:  3.496 

 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 = 4.023 (BCF = 1.054e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.586E+011  hours   (1.911E+010 days)
    Half-Life from Model Lake : 5.003E+012  hours   (2.085E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       2.46e-005       4.12         1000       
   Water     2.11            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

    Click to predict properties on the Chemicalize site


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