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ChemSpider 2D Image | 3,4'-bi-1H-pyrazole, 1'-methyl-4-nitro- | C7H7N5O2

3,4'-bi-1H-pyrazole, 1'-methyl-4-nitro-

  • Molecular FormulaC7H7N5O2
  • Average mass193.163 Da
  • Monoisotopic mass193.059967 Da
  • ChemSpider ID12519558

More details:

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

1'-Methyl-4-nitro-1'H,2H-3,4'-bipyrazol [German] [ACD/IUPAC Name]
1'-Methyl-4-nitro-1'H,2H-3,4'-bipyrazole [ACD/IUPAC Name]
1'-Méthyl-4-nitro-1'H,2H-3,4'-bipyrazole [French] [ACD/IUPAC Name]
3,4'-bi-1H-pyrazole, 1'-methyl-4-nitro-
4,5'-Bi-1H-pyrazole, 1-methyl-4'-nitro- [ACD/Index Name]
1-methyl-4-(4-nitro-1H-pyrazol-5-yl)pyrazole
1-methyl-4-(4-nitropyrazol-3-yl)pyrazole
1-methyl-4-(4-nitropyrazol-5-yl)pyrazole
1-methyl-4-nitro-1h,1h-[3,4]bipyrazolyl
1'-Methyl-4-nitro-1H,1'H-[3,4']bipyrazolyl
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 466.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 235.6±25.9 °C
    Index of Refraction: 1.757
    Molar Refractivity: 48.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.69
    ACD/KOC (pH 5.5): 50.71
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.66
    ACD/KOC (pH 7.4): 49.63
    Polar Surface Area: 92 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 75.1±7.0 dyne/cm
    Molar Volume: 117.7±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-007  (Modified Grain method)
    Subcooled liquid VP: 1.81E-005 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):  574.7
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.352E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -9.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3505
   Biowin2 (Non-Linear Model)     :   0.0960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0251
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2562
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 9.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.000652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.0495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4621 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.16
      Log Koc:  1.614 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.962E+007  hours   (2.067E+006 days)
    Half-Life from Model Lake : 5.413E+008  hours   (2.255E+007 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       0.000239        5.3          1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

    Click to predict properties on the Chemicalize site


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