ChemSpider 2D Image | 2-Nonyl-4-quinolinol 1-oxide | C18H25NO2

2-Nonyl-4-quinolinol 1-oxide

  • Molecular FormulaC18H25NO2
  • Average mass287.397 Da
  • Monoisotopic mass287.188538 Da
  • ChemSpider ID13615513

More details:






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

1-Oxyde de 2-nonyl-4-quinoléinol [French] [ACD/IUPAC Name]
2-Nonyl-4-chinolinol-1-oxid [German] [ACD/IUPAC Name]
2-NONYL-4-HYDROXYQUINOLINE N-OXIDE
2-Nonyl-4-quinolinol 1-oxide [ACD/IUPAC Name]
2-Nonylquinolin-4-ol 1-oxide
2-Nonylquinolin-4-ol, 1-oxide
4-Quinolinol, 2-nonyl-, 1-oxide [ACD/Index Name]
2-n-nonyl-4-hydroxyquinoline-N-oxide
316-66-5 [RN]
4-hydroxy-2-nonylquinolin-1-ium-1-olate
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 467.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 236.5±26.5 °C
Index of Refraction: 1.549
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2213.21
ACD/KOC (pH 5.5): 7576.99
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1148.12
ACD/KOC (pH 7.4): 3930.62
Polar Surface Area: 46 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 269.8±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.2E-008 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):  0.2109
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-009 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)         :   0.8891
   Biowin2 (Non-Linear Model)     :   0.9040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2501
   Biowin6 (MITI Non-Linear Model):   0.1406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1025
 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):  5.6E-006 Pa (4.2E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.4570 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.165E+006
      Log Koc:  6.066 

 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 = 2.657 (BCF = 453.8)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.786E+005  hours   (2.411E+004 days)
    Half-Life from Model Lake : 6.312E+006  hours   (2.63E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.121           3.19         1000       
   Water     9.83            360          1000       
   Soil      48.3            720          1000       
   Sediment  41.8            3.24e+003    0          
     Persistence Time: 888 hr




                    

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