ChemSpider 2D Image | 4-Methyl-3-nitroquinoline | C10H8N2O2

4-Methyl-3-nitroquinoline

  • Molecular FormulaC10H8N2O2
  • Average mass188.183 Da
  • Monoisotopic mass188.058578 Da
  • ChemSpider ID10515018

More details:

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

4-Methyl-3-nitrochinolin [German] [ACD/IUPAC Name]
4-Méthyl-3-nitroquinoléine [French] [ACD/IUPAC Name]
4-Methyl-3-nitroquinoline [ACD/IUPAC Name]
79965-62-1 [RN]
Quinoline, 4-methyl-3-nitro- [ACD/Index Name]
4-methyl-3-nitroquinoline(wx609959)
4-METHYL-3-NITROQUINOLINE|4-METHYL-3-NITROQUINOLINE
AGN-PC-0NITWX
CHEMBL1876130
CTK5E7296
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 328.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 152.3±22.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.15
    ACD/KOC (pH 5.5): 497.96
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.16
    ACD/KOC (pH 7.4): 498.06
    Polar Surface Area: 59 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 144.9±3.0 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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000406 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):  147.6
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1251.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-009  atm-m3/mole
   Group Method:   1.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.556E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -6.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4076
   Biowin2 (Non-Linear Model)     :   0.1687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0472
   Biowin6 (MITI Non-Linear Model):   0.0121
 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):  0.0541 Pa (0.000406 mm Hg)
  Log Koa (Koawin est  ): 9.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-005 
       Octanol/air (Koa) model:  0.000647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.002 
       Mackay model           :  0.00441 
       Octanol/air (Koa) model:  0.0492 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3045 E-12 cm3/molecule-sec
      Half-Life =     4.641 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3576
      Log Koc:  3.553 

 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 = 1.231 (BCF = 17.02)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.82E+004  hours   (2425 days)
    Half-Life from Model Lake : 6.351E+005  hours   (2.646E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.108           111          1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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