ChemSpider 2D Image | N-Ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitro-1H-pyrazole-5-carboxamide | C10H12N6O4

N-Ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitro-1H-pyrazole-5-carboxamide

  • Molecular FormulaC10H12N6O4
  • Average mass280.240 Da
  • Monoisotopic mass280.092010 Da
  • ChemSpider ID3962307

More details:






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

1H-pyrazole-3-carboxamide, N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitro-
1H-Pyrazole-5-carboxamide, N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitro- [ACD/Index Name]
N-Ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitro-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-Ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitro-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-Éthyl-N-[(4-méthyl-1,2,5-oxadiazol-3-yl)méthyl]-4-nitro-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1005637-92-2 [RN]
4-Nitro-1H-pyrazole-3-carboxylic acid ethyl-(4-methyl-furazan-3-ylmethyl)-amide
N-ethyl-N-[(4-methyl(1,2,5-oxadiazol-3-yl))methyl](4-nitropyrazol-3-yl)carboxamide
N-ethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-nitro-1H-pyrazole-3-carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 587.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.0±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 66.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.82
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.65
Polar Surface Area: 134 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 73.6±3.0 dyne/cm
Molar Volume: 190.8±3.0 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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-007 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):  223.7
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.170E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5739
   Biowin2 (Non-Linear Model)     :   0.4475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1387
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4740
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 14.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  75.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8296 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.57
      Log Koc:  1.686 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.168E+012  hours   (3.403E+011 days)
    Half-Life from Model Lake :  8.91E+013  hours   (3.713E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.32e-008       8.61         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr




                    

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