ChemSpider 2D Image | N-(2-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}ethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide | C19H21N7O6

N-(2-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}ethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC19H21N7O6
  • Average mass443.413 Da
  • Monoisotopic mass443.155334 Da
  • ChemSpider ID12516424

More details:






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

1,2,4-Oxadiazole-5-carboxamide, N-[2-[[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino]ethyl]-3-(4-methoxyphenyl)- [ACD/Index Name]
N-(2-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}ethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(2-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}ethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
N-(2-{[2-(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)acétyl]amino}éthyl)-3-(4-méthoxyphényl)-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
2-(3,5-dimethyl-4-nitropyrazolyl)-N-(2-{[3-(4-methoxyphenyl)(1,2,4-oxadiazol-5-yl)]carbonylamino}ethyl)acetamide
3-(4-Methoxy-phenyl)-[1,2,4]oxadiazole-5-carboxylic acid {2-[2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-acetylamino]-ethyl}-amide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 111.3±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.88
ACD/KOC (pH 5.5): 138.43
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.78
ACD/KOC (pH 7.4): 136.46
Polar Surface Area: 170 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 60.5±7.0 dyne/cm
Molar Volume: 297.3±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-017  (Modified Grain method)
    Subcooled liquid VP: 9.71E-014 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):  39.25
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8154.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.157E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -19.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8930
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7334  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0817
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4626
 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):  1.29E-011 Pa (9.71E-014 mm Hg)
  Log Koa (Koawin est  ): 21.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+005 
       Octanol/air (Koa) model:  4.76E+008 
   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 =  77.5849 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.654 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    :  1957
      Log Koc:  3.292 

 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 = 0.410 (BCF = 2.569)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.553E+018  hours   (1.48E+017 days)
    Half-Life from Model Lake : 3.876E+019  hours   (1.615E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.23e-008       3.31         1000       
   Water     38.8            4.32e+003    1000       
   Soil      61.1            8.64e+003    1000       
   Sediment  0.0983          3.89e+004    0          
     Persistence Time: 2e+003 hr




                    

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