ChemSpider 2D Image | 5-Benzyloxymethyl-quinolin-8-ol | C17H15NO2

5-Benzyloxymethyl-quinolin-8-ol

  • Molecular FormulaC17H15NO2
  • Average mass265.306 Da
  • Monoisotopic mass265.110291 Da
  • ChemSpider ID565580

More details:

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

22048-79-9 [RN]
5-((Benzyloxy)methyl)quinolin-8-ol
5-[(Benzyloxy)methyl]-8-chinolinol [German] [ACD/IUPAC Name]
5-[(Benzyloxy)méthyl]-8-quinoléinol [French] [ACD/IUPAC Name]
5-[(Benzyloxy)methyl]-8-quinolinol [ACD/IUPAC Name]
5-Benzyloxymethyl-quinolin-8-ol
8-Quinolinol, 5-[(phenylmethoxy)methyl]- [ACD/Index Name]
5-(phenylmethoxymethyl)quinolin-8-ol
5-[(benzyloxy)methyl]quinolin-8-ol
8-quinolinol, 5-[(phenylmethoxy)methyl]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00822663 [DBID]
TimTec1_007642 [DBID]
ZINC00233302 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 450.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 226.4±25.9 °C
    Index of Refraction: 1.665
    Molar Refractivity: 79.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 32.75
    ACD/KOC (pH 5.5): 220.09
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 34.66
    ACD/KOC (pH 7.4): 232.92
    Polar Surface Area: 42 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 215.1±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-008  (Modified Grain method)
    Subcooled liquid VP: 6.19E-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):  150.1
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-014  atm-m3/mole
   Group Method:   2.94E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.047E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -11.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5178
   Biowin2 (Non-Linear Model)     :   0.1854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0407
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0912
 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):  8.25E-005 Pa (6.19E-007 mm Hg)
  Log Koa (Koawin est  ): 14.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0363 
       Octanol/air (Koa) model:  114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.568 
       Mackay model           :  0.744 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6136 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.656 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.917E+004
      Log Koc:  4.593 

 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 = 1.727 (BCF = 53.34)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.244E+011  hours   (1.352E+010 days)
    Half-Life from Model Lake : 3.539E+012  hours   (1.474E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       5.93e-008       3            1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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