ChemSpider 2D Image | 7-Nitro-1H-imidazo[4,5-c]pyridin-4(5H)-one | C6H4N4O3

7-Nitro-1H-imidazo[4,5-c]pyridin-4(5H)-one

  • Molecular FormulaC6H4N4O3
  • Average mass180.121 Da
  • Monoisotopic mass180.028336 Da
  • ChemSpider ID2970042

More details:

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

306272-95-7 [RN]
4H-Imidazo[4,5-c]pyridin-4-one, 3,5-dihydro-7-nitro- [ACD/Index Name]
7-Nitro-1,5-dihydro-4H-imidazo[4,5-c]pyridin-4-on [German] [ACD/IUPAC Name]
7-Nitro-1,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one [ACD/IUPAC Name]
7-Nitro-1,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one [French] [ACD/IUPAC Name]
7-nitro-1H,4H,5H-imidazo[4,5-c]pyridin-4-one
7-Nitro-1H-imidazo[4,5-c]pyridin-4(5H)-one
82722-74-5 [RN]
[306272-95-7] [RN]
3,5-dihydro-7-nitro-4H-Imidazo[4,5-c]pyridin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03983867 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 678.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.6±3.0 kJ/mol
    Flash Point: 364.3±31.5 °C
    Index of Refraction: 1.699
    Molar Refractivity: 39.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.76
    ACD/LogD (pH 5.5): -0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.05
    ACD/LogD (pH 7.4): -0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.71
    Polar Surface Area: 104 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 99.5±5.0 dyne/cm
    Molar Volume: 103.1±5.0 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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-007 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):  4186
       log Kow used: -0.68 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8719
   Biowin2 (Non-Linear Model)     :   0.9586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3173
   Biowin6 (MITI Non-Linear Model):   0.1625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0993
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9114 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.736 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec
      Half-Life =     5.457 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.841 (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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.17E+011  hours   (2.154E+010 days)
    Half-Life from Model Lake : 5.639E+012  hours   (2.35E+011 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       1.35e-007       5.25         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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