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ChemSpider 2D Image | Methyl 1-methyl-3-nitro-1H-pyrazole-5-carboxylate | C6H7N3O4

Methyl 1-methyl-3-nitro-1H-pyrazole-5-carboxylate

  • Molecular FormulaC6H7N3O4
  • Average mass185.137 Da
  • Monoisotopic mass185.043655 Da
  • ChemSpider ID13953557

More details:






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

177409-38-0 [RN]
1H-Pyrazole-5-carboxylic acid, 1-methyl-3-nitro-, methyl ester [ACD/Index Name]
1-Méthyl-3-nitro-1H-pyrazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 1-methyl-3-nitro-1H-pyrazole-5-carboxylate [ACD/IUPAC Name]
Methyl-1-methyl-3-nitro-1H-pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
2-methyl-5-nitro-2H-pyrazole-3-carboxylic acid methyl ester
95%
AGN-PC-0225TC
AKOS005169621
AMOT0378
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 326.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 150.9±22.3 °C
    Index of Refraction: 1.599
    Molar Refractivity: 42.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.26
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.52
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.52
    Polar Surface Area: 90 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 57.6±7.0 dyne/cm
    Molar Volume: 123.5±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) =  0.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  292.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  102.48  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000516  (Modified Grain method)
        Subcooled liquid VP: 0.00294 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):  1.273e+004
           log Kow used: 0.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0483e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.00E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.874E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.26  (KowWin est)
      Log Kaw used:  -7.087  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.347
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5285
       Biowin2 (Non-Linear Model)     :   0.8755
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7607  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7012  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3265
       Biowin6 (MITI Non-Linear Model):   0.0680
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5393
     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):  0.392 Pa (0.00294 mm Hg)
      Log Koa (Koawin est  ): 7.347
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.65E-006 
           Octanol/air (Koa) model:  5.46E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000276 
           Mackay model           :  0.000612 
           Octanol/air (Koa) model:  0.000436 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.0493 E-12 cm3/molecule-sec
          Half-Life =    10.193 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
      Kb Half-Life at pH 8:     200.670  days   
      Kb Half-Life at pH 7:       5.494  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  2E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.983E+005  hours   (1.66E+004 days)
        Half-Life from Model Lake : 4.345E+006  hours   (1.811E+005 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       0.0465          245          1000       
       Water     38.1            360          1000       
       Soil      61.8            720          1000       
       Sediment  0.0709          3.24e+003    0          
         Persistence Time: 583 hr
    
    
    
    
                        

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