ChemSpider 2D Image | 2-Methyl-4-nitroquinoline 1-oxide | C10H8N2O3

2-Methyl-4-nitroquinoline 1-oxide

  • Molecular FormulaC10H8N2O3
  • Average mass204.182 Da
  • Monoisotopic mass204.053497 Da
  • ChemSpider ID70906

More details:






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

1-Oxyde de 2-méthyl-4-nitroquinoléine [French] [ACD/IUPAC Name]
2-Methyl-4-nitrochinolin-1-oxid [German] [ACD/IUPAC Name]
2-Methyl-4-nitroquinoline 1-oxide [ACD/IUPAC Name]
4831-62-3 [RN]
Quinoline, 2-methyl-4-nitro-, 1-oxide [ACD/Index Name]
Quinoline, 2-methyl-4-nitro-, 1-oxide (9CI)
2-methyl-4-nitro-1-oxidoquinolin-1-ium
2-methyl-4-nitro-1-oxido-quinolin-1-ium
2-methyl-4-nitroquinolin-1-ium-1-olate
2-Methyl-4-nitro-quinoline 1-oxide
More...

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

BRN 0187040 [DBID]
CCRIS 1144 [DBID]
NSC 144470 [DBID]
NSC 19646 [DBID]
ZINC01868576 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 404.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 198.5±26.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 53.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.32
    ACD/KOC (pH 5.5): 130.32
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.32
    ACD/KOC (pH 7.4): 130.32
    Polar Surface Area: 71 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 149.1±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) =  2.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  363.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
        Subcooled liquid VP: 1.54E-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):  311.1
           log Kow used: 2.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  183.25 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]:  8.939E-010 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)         :   0.3995
       Biowin2 (Non-Linear Model)     :   0.1375
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5013  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3748  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0034
       Biowin6 (MITI Non-Linear Model):   0.0074
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2269
     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):  0.00205 Pa (1.54E-005 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00146 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0501 
           Mackay model           :  0.105 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.4445 E-12 cm3/molecule-sec
          Half-Life =     4.375 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    52.505 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5913
          Log Koc:  3.772 
    
     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 = 0.861 (BCF = 7.263)
           log Kow used: 2.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.94E-010 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River: 9.382E+005  hours   (3.909E+004 days)
        Half-Life from Model Lake : 1.024E+007  hours   (4.265E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.27  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.18  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       0.00898         105          1000       
       Water     22.5            900          1000       
       Soil      77.4            1.8e+003     1000       
       Sediment  0.0901          8.1e+003     0          
         Persistence Time: 1.43e+003 hr
    
    
    
    
                        

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