ChemSpider 2D Image | 3,5'-Dimethyl-4'-nitro-1'H-1,3'-bipyrazole | C8H9N5O2

3,5'-Dimethyl-4'-nitro-1'H-1,3'-bipyrazole

  • Molecular FormulaC8H9N5O2
  • Average mass207.189 Da
  • Monoisotopic mass207.075623 Da
  • ChemSpider ID666861

More details:

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

1,3'-Bi-1H-pyrazole, 3,5'-dimethyl-4'-nitro- [ACD/Index Name]
3,5'-Dimethyl-4'-nitro-1'H-1,3'-bipyrazol [German] [ACD/IUPAC Name]
3,5'-Dimethyl-4'-nitro-1'H-1,3'-bipyrazole [ACD/IUPAC Name]
3,5'-Diméthyl-4'-nitro-1'H-1,3'-bipyrazole [French] [ACD/IUPAC Name]
3,5'-Dimethyl-4'-nitro-2'H-[1,3']bipyrazolyl
413616-56-5 [RN]
5-methyl-3-(3-methylpyrazol-1-yl)-4-nitro-1H-pyrazole

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

BAS 00614060 [DBID]
EU-0079964 [DBID]
ZINC00235958 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 442.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 221.4±28.7 °C
    Index of Refraction: 1.724
    Molar Refractivity: 52.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.27
    ACD/KOC (pH 5.5): 184.07
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 7.06
    ACD/KOC (pH 7.4): 126.51
    Polar Surface Area: 92 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 65.0±7.0 dyne/cm
    Molar Volume: 132.9±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-014  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  3.05e+004
       log Kow used: -1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -21.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.7697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5894  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1828
   Biowin6 (MITI Non-Linear Model):   0.0851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5360
 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):  7.27E-010 Pa (5.45E-012 mm Hg)
  Log Koa (Koawin est  ): 19.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+003 
       Octanol/air (Koa) model:  1.96E+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 = 130.2535 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 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    :  48.7
      Log Koc:  1.688 

 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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.925E+019  hours   (2.885E+018 days)
    Half-Life from Model Lake : 7.554E+020  hours   (3.148E+019 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       4.36e-011       1.97         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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