ChemSpider 2D Image | (2-Methyl-8-quinolinyl)oxonium | C10H10NO

(2-Methyl-8-quinolinyl)oxonium

  • Molecular FormulaC10H10NO
  • Average mass160.192 Da
  • Monoisotopic mass160.075684 Da
  • ChemSpider ID2956991

  • Charge - Charge

More details:

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

(2-Methyl-8-chinolinyl)oxonium [German] [ACD/IUPAC Name]
(2-Méthyl-8-quinoléinyl)oxonium [French] [ACD/IUPAC Name]
(2-Methyl-8-quinolinyl)oxonium [ACD/IUPAC Name]
Oxonium, (2-methyl-8-quinolinyl)- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 13 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.21
    Log Kow (Exper. database match) =  2.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00148  (Modified Grain method)
    MP  (exp database):  73.8 deg C
    BP  (exp database):  267 deg C
    Subcooled liquid VP: 0.00429 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):  2687
       log Kow used: 2.33 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-011  atm-m3/mole
   Group Method:   2.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (exp database)
  Log Kaw used:  -8.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8422
   Biowin2 (Non-Linear Model)     :   0.9033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8289  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.3377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0679
 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):  0.572 Pa (0.00429 mm Hg)
  Log Koa (Koawin est  ): 10.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-006 
       Octanol/air (Koa) model:  0.0163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000419 
       Octanol/air (Koa) model:  0.565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4593 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 1.094 (BCF = 12.42)
       log Kow used: 2.33 (expkow database)

 Volatilization from Water:
    Henry LC:  2.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.819E+006  hours   (1.175E+005 days)
    Half-Life from Model Lake : 3.076E+007  hours   (1.282E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.00476         3.59         1000       
   Water     19.9            360          1000       
   Soil      80              720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 735 hr

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