ChemSpider 2D Image | 6-Nitro-8-quinolinol | C9H6N2O3

6-Nitro-8-quinolinol

  • Molecular FormulaC9H6N2O3
  • Average mass190.156 Da
  • Monoisotopic mass190.037842 Da
  • ChemSpider ID526186

More details:

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

16727-28-9 [RN]
6-Nitro-8-chinolinol [German] [ACD/IUPAC Name]
6-Nitro-8-quinoléinol [French] [ACD/IUPAC Name]
6-Nitro-8-quinolinol [ACD/IUPAC Name]
6-nitroquinolin-8-ol
8-Quinolinol, 6-nitro- [ACD/Index Name]
Quinolin-8-ol, 6-nitro-
[16727-28-9] [RN]
6-Aminoquinolin-8-ol
6-Nitro-quinolin-8-ol
More...

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

EU-0052111 [DBID]
ZERO/000196 [DBID]
ZINC00078149 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 405.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 199.2±24.6 °C
Index of Refraction: 1.728
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 37.64
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 24.86
Polar Surface Area: 79 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 76.5±3.0 dyne/cm
Molar Volume: 127.0±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  3261
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  355.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-013  atm-m3/mole
   Group Method:   1.58E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -10.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4678
   Biowin2 (Non-Linear Model)     :   0.2156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0641
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2256
 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):  0.00385 Pa (2.89E-005 mm Hg)
  Log Koa (Koawin est  ): 12.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000779 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0586 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2982 E-12 cm3/molecule-sec
      Half-Life =     2.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.043 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3503
      Log Koc:  3.544 

 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 = 0.885 (BCF = 7.665)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.11E+008  hours   (2.129E+007 days)
    Half-Life from Model Lake : 5.574E+009  hours   (2.323E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       1.53e-005       59.7         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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