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Search term: 128507-72-2 (Found by synonym)
ChemSpider 2D Image | 2-Methyl-6-(6-methyl-2-pyridinyl)-4-nitropyridine 1-oxide | C12H11N3O3

2-Methyl-6-(6-methyl-2-pyridinyl)-4-nitropyridine 1-oxide

  • Molecular FormulaC12H11N3O3
  • Average mass245.234 Da
  • Monoisotopic mass245.080048 Da
  • ChemSpider ID9207306

More details:

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

1-Oxyde de 2-méthyl-6-(6-méthyl-2-pyridinyl)-4-nitropyridine [French] [ACD/IUPAC Name]
2-Methyl-6-(6-methyl-2-pyridinyl)-4-nitropyridin-1-oxid [German] [ACD/IUPAC Name]
2-Methyl-6-(6-methyl-2-pyridinyl)-4-nitropyridine 1-oxide [ACD/IUPAC Name]
Pyridine, 2-methyl-6-(6-methyl-2-pyridinyl)-4-nitro-, 1-oxide [ACD/Index Name]
128507-72-2 [RN]
4-Nitro-6,6'-dimethyl-2,2'-bipyridine-N-oxide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 482.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 245.6±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 105.60
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 105.75
Polar Surface Area: 84 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 185.2±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-006 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):  286.5
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.834E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2800
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1215  (months      )
   Biowin4 (Primary Survey Model) :   3.2283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1175
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0424
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7950 E-12 cm3/molecule-sec
      Half-Life =     5.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.191E+004
      Log Koc:  4.504 

 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 = 0.695 (BCF = 4.958)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.396E+007  hours   (9.985E+005 days)
    Half-Life from Model Lake : 2.614E+008  hours   (1.089E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.000602        143          1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


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