ChemSpider 2D Image | Nitroxoline | C9H6N2O3

Nitroxoline

  • Molecular FormulaC9H6N2O3
  • Average mass190.156 Da
  • Monoisotopic mass190.037842 Da
  • ChemSpider ID18756

More details:



Featured data source



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

1833
223-662-4 [EINECS]
4008-48-4 [RN]
5-Nitro-8-chinolinol [German] [ACD/IUPAC Name]
5-Nitro-8-quinoléinol [French] [ACD/IUPAC Name]
5-Nitro-8-quinolinol [ACD/IUPAC Name]
5-nitroquinolin-8-ol
8-Quinolinol, 5-nitro- [ACD/Index Name]
A8M33244M6
Enterocol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

140325_ALDRICH [DBID]
A-82 [DBID]
AIDS020689 [DBID]
AIDS-020689 [DBID]
BAS 58 [DBID]
BRN 0166146 [DBID]
BRN 0506142 [DBID]
CCRIS 4693 [DBID]
MLS000069750 [DBID]
NSC 74947 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 419.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 207.2±25.9 °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: 2.00
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.41
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.96
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
    Log Kow (Exper. database match) =  1.99
       Exper. Ref:  Hansch,C et al. (1995)

 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):  7.04E-007  (Modified Grain method)
    MP  (exp database):  180 deg C
    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):  3726
       log Kow used: 1.99 (expkow database)
       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]:  4.728E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (exp database)
  Log Kaw used:  -10.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.927
      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  ): 12.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000779 
       Octanol/air (Koa) model:  2.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0586 
       Octanol/air (Koa) model:  0.994 

 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    :  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 = 0.832 (BCF = 6.797)
       log Kow used: 1.99 (expkow database)

 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:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.67e-005       59.7         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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