ChemSpider 2D Image | 3-Methyl-4-nitroquinoline 1-oxide | C10H8N2O3

3-Methyl-4-nitroquinoline 1-oxide

  • Molecular FormulaC10H8N2O3
  • Average mass204.182 Da
  • Monoisotopic mass204.053497 Da
  • ChemSpider ID24635

More details:

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

14073-00-8 [RN]
1-Oxyde de 3-méthyl-4-nitroquinoléine [French] [ACD/IUPAC Name]
3-Methyl-4-nitrochinolin-1-oxid [German] [ACD/IUPAC Name]
3-methyl-4-nitroquinolin-1-ium-1-olate
3-Methyl-4-nitroquinoline 1-oxide [ACD/IUPAC Name]
3-methyl-4-nitroquinoline N-oxide
3-Methyl-4-nitroquinoline-N-oxide
Quinoline, 3-methyl-4-nitro-, 1-oxide [ACD/Index Name]
3-methyl-4-nitro-1-oxidoquinolin-1-ium
3-methyl-4-nitro-1-oxido-quinolin-1-ium
More...

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

2OPR3UT96B [DBID]
BRN 1286908 [DBID]
CCRIS 1145 [DBID]
HSDB 4327 [DBID]
UNII:2OPR3UT96B [DBID]
UNII-2OPR3UT96B [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 389.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 189.4±25.7 °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

Click to predict properties on the Chemicalize site


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