ChemSpider 2D Image | 8-Hydroxy-2-octylquinolinium | C17H24NO

8-Hydroxy-2-octylquinolinium

  • Molecular FormulaC17H24NO
  • Average mass258.378 Da
  • Monoisotopic mass258.185242 Da
  • ChemSpider ID3872129

  • Charge - Charge

More details:

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

8-Hydroxy-2-octylchinolinium [German] [ACD/IUPAC Name]
8-Hydroxy-2-octylquinoléinium [French] [ACD/IUPAC Name]
8-Hydroxy-2-octylquinolinium [ACD/IUPAC Name]
Quinolinium, 8-hydroxy-2-octyl- [ACD/Index Name]

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

Density:
Boiling Point: 394.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 192.6±22.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 491.59
ACD/KOC (pH 5.5): 1194.03
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 588.69
ACD/KOC (pH 7.4): 1429.88
Polar Surface Area: 34 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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 3.12E-006 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):  1.23
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-010  atm-m3/mole
   Group Method:   3.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.341E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -7.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9039
   Biowin2 (Non-Linear Model)     :   0.9360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9103  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2930
   Biowin6 (MITI Non-Linear Model):   0.2069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0765
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 13.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  4.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9039 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.742E+005
      Log Koc:  5.573 

 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 = 2.648 (BCF = 445.1)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.917E+005  hours   (1.215E+004 days)
    Half-Life from Model Lake : 3.182E+006  hours   (1.326E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.0391          3.25         1000       
   Water     8.75            360          1000       
   Soil      54.7            720          1000       
   Sediment  36.6            3.24e+003    0          
     Persistence Time: 1.05e+003 hr

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