ChemSpider 2D Image | N-(3-methyl-4-nitro-1H-pyrazol-5-yl)glycine | C6H8N4O4

N-(3-methyl-4-nitro-1H-pyrazol-5-yl)glycine

  • Molecular FormulaC6H8N4O4
  • Average mass200.152 Da
  • Monoisotopic mass200.054550 Da
  • ChemSpider ID5488028

More details:

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

[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetic acid
1046468-89-6 [RN]
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]acetic acid
Glycine, N-(3-methyl-4-nitro-1H-pyrazol-5-yl)-
Glycine, N-(5-methyl-4-nitro-1H-pyrazol-3-yl)- [ACD/Index Name]
N-(3-methyl-4-nitro-1H-pyrazol-5-yl)glycine
N-(5-Methyl-4-nitro-1H-pyrazol-3-yl)glycin [German] [ACD/IUPAC Name]
N-(5-Methyl-4-nitro-1H-pyrazol-3-yl)glycine [ACD/IUPAC Name]
N-(5-Méthyl-4-nitro-1H-pyrazol-3-yl)glycine [French] [ACD/IUPAC Name]
(5-Methyl-4-nitro-2 H -pyrazol-3-ylamino)-acetic a
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 573.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 300.3±30.1 °C
    Index of Refraction: 1.694
    Molar Refractivity: 46.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): -0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.80
    ACD/LogD (pH 7.4): -2.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 124 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 96.0±3.0 dyne/cm
    Molar Volume: 119.7±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) =  -2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-015  (Modified Grain method)
    Subcooled liquid VP: 1.63E-012 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):  1e+006
       log Kow used: -2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.847E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.89  (KowWin est)
  Log Kaw used:  -22.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5454
   Biowin2 (Non-Linear Model)     :   0.3694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2188
   Biowin6 (MITI Non-Linear Model):   0.0846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0384
 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):  2.17E-010 Pa (1.63E-012 mm Hg)
  Log Koa (Koawin est  ): 19.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+004 
       Octanol/air (Koa) model:  1.51E+007 
   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 =  43.1707 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.973 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    :  10
      Log Koc:  1.000 

 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: -2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.622E+021  hours   (6.758E+019 days)
    Half-Life from Model Lake : 1.769E+022  hours   (7.372E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.07e-011       5.95         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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