ChemSpider 2D Image | 5-((Octyloxy)methyl)quinolin-8-ol | C18H25NO2

5-((Octyloxy)methyl)quinolin-8-ol

  • Molecular FormulaC18H25NO2
  • Average mass287.397 Da
  • Monoisotopic mass287.188538 Da
  • ChemSpider ID14100282

More details:

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

102269-68-1 [RN]
5-((Octyloxy)methyl)quinolin-8-ol
5-[(Octyloxy)methyl]-8-chinolinol [German] [ACD/IUPAC Name]
5-[(Octyloxy)méthyl]-8-quinoléinol [French] [ACD/IUPAC Name]
5-[(Octyloxy)methyl]-8-quinolinol [ACD/IUPAC Name]
8-Quinolinol, 5-[(octyloxy)methyl]- [ACD/Index Name]
5-[(OCTYLOXY)METHYL]QUINOLIN-8-OL
5-OCTYLOXYMETHYL-8-QUINOLINOL
8-Quinolinol,5-[(octyloxy)methyl]-
MFCD00210340

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 434.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 216.7±24.6 °C
    Index of Refraction: 1.564
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 576.54
    ACD/KOC (pH 5.5): 1711.92
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 612.21
    ACD/KOC (pH 7.4): 1817.80
    Polar Surface Area: 42 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 269.9±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
    Subcooled liquid VP: 7.4E-007 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):  3.741
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-012  atm-m3/mole
   Group Method:   2.45E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.942E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -9.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4876
   Biowin2 (Non-Linear Model)     :   0.1481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2545
   Biowin6 (MITI Non-Linear Model):   0.1315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0403
 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):  9.87E-005 Pa (7.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  67.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.523 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.0681 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.071E+004
      Log Koc:  4.849 

 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 = 2.059 (BCF = 114.6)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.051E+008  hours   (1.688E+007 days)
    Half-Life from Model Lake :  4.42E+009  hours   (1.842E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       9.02e-005       2.76         1000       
   Water     13.3            360          1000       
   Soil      74.9            720          1000       
   Sediment  11.8            3.24e+003    0          
     Persistence Time: 878 hr

    Click to predict properties on the Chemicalize site


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