ChemSpider 2D Image | 7-Nitro-1H-imidazo[1,2-b]pyrazole | C5H4N4O2

7-Nitro-1H-imidazo[1,2-b]pyrazole

  • Molecular FormulaC5H4N4O2
  • Average mass152.111 Da
  • Monoisotopic mass152.033432 Da
  • ChemSpider ID12522455

More details:






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

1H-Imidazo[1,2-b]pyrazole, 7-nitro- [ACD/Index Name]
7-Nitro-1H-imidazo[1,2-b]pyrazol [German] [ACD/IUPAC Name]
7-Nitro-1H-imidazo[1,2-b]pyrazole [ACD/IUPAC Name]
7-Nitro-1H-imidazo[1,2-b]pyrazole [French] [ACD/IUPAC Name]
7-nitro-4-imidazolino[1,2-d]pyrazole

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.844
Molar Refractivity: 36.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 79 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 98.8±7.0 dyne/cm
Molar Volume: 81.5±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000829  (Modified Grain method)
    Subcooled liquid VP: 0.00427 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):  1.227e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15940 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -8.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3706
   Biowin2 (Non-Linear Model)     :   0.1617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0997
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3357
 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):  0.569 Pa (0.00427 mm Hg)
  Log Koa (Koawin est  ): 9.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E-006 
       Octanol/air (Koa) model:  0.000371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00019 
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  0.0288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1250 E-12 cm3/molecule-sec
      Half-Life =    85.582 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000306 (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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+007  hours   (6.421E+005 days)
    Half-Life from Model Lake : 1.681E+008  hours   (7.005E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000638        2.05e+003    1000       
   Water     44.6            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr




                    

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