ChemSpider 2D Image | N~2~-(5-Methyl-4-nitro-1H-pyrazol-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)glycinamide | C10H12N6O4

N2-(5-Methyl-4-nitro-1H-pyrazol-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)glycinamide

  • Molecular FormulaC10H12N6O4
  • Average mass280.240 Da
  • Monoisotopic mass280.092010 Da
  • ChemSpider ID4047508

More details:






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

Acetamide, N-(5-methyl-3-isoxazolyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]- [ACD/Index Name]
N2-(5-Methyl-4-nitro-1H-pyrazol-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)glycinamid [German] [ACD/IUPAC Name]
N2-(5-Methyl-4-nitro-1H-pyrazol-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)glycinamide [ACD/IUPAC Name]
N2-(5-Méthyl-4-nitro-1H-pyrazol-3-yl)-N-(5-méthyl-1,2-oxazol-3-yl)glycinamide [French] [ACD/IUPAC Name]
N-(5-Methyl-isoxazol-3-yl)-2-(5-methyl-4-nitro-2H-pyrazol-3-ylamino)-acetamide
N-(5-methylisoxazol-3-yl)-2-[(3-methyl-4-nitropyrazol-5-yl)amino]acetamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 685.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.1±31.5 °C
Index of Refraction: 1.699
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.91
ACD/KOC (pH 5.5): 92.29
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.90
ACD/KOC (pH 7.4): 92.25
Polar Surface Area: 142 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 82.8±3.0 dyne/cm
Molar Volume: 178.3±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  880.4
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.299E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -17.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3953
   Biowin2 (Non-Linear Model)     :   0.1785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0736  (months      )
   Biowin4 (Primary Survey Model) :   3.2965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1967
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0367
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 16.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  7.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.0666 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.5
      Log Koc:  2.349 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.043E+015  hours   (1.685E+014 days)
    Half-Life from Model Lake :  4.41E+016  hours   (1.838E+015 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       2.99e-010       1.32         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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