ChemSpider 2D Image | 6-Quinolinylmethanol | C10H9NO

6-Quinolinylmethanol

  • Molecular FormulaC10H9NO
  • Average mass159.185 Da
  • Monoisotopic mass159.068420 Da
  • ChemSpider ID1246120

More details:

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

100516-88-9 [RN]
6-Chinolinylmethanol [German] [ACD/IUPAC Name]
6-Hydroxymethylquinoline
6-Quinoléinylméthanol [French] [ACD/IUPAC Name]
6-Quinolinemethanol [ACD/Index Name]
6-Quinolinylmethanol [ACD/IUPAC Name]
quinolin-6-ylmethanol
(quinolin-6-yl)methanol
[100516-88-9] [RN]
1057679-57-8 [RN]
More...

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

MFCD03789621 [DBID]
CCRIS 4693 [DBID]
SDCCGMLS-0065932.P001 [DBID]
ZINC01436222 [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: 334.8±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 156.3±20.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 48.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 4.91
    ACD/KOC (pH 5.5): 103.32
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.85
    ACD/KOC (pH 7.4): 123.19
    Polar Surface Area: 33 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 130.6±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) =  1.23
    Log Kow (Exper. database match) =  1.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-005  (Modified Grain method)
    Subcooled liquid VP: 5.01E-005 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):  5462
       log Kow used: 1.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5388e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-011  atm-m3/mole
   Group Method:   1.34E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (exp database)
  Log Kaw used:  -8.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8305
   Biowin2 (Non-Linear Model)     :   0.8660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0074  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3933
   Biowin6 (MITI Non-Linear Model):   0.3847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3889
 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):  0.00668 Pa (5.01E-005 mm Hg)
  Log Koa (Koawin est  ): 10.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000449 
       Octanol/air (Koa) model:  0.00421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2332 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.9
      Log Koc:  2.240 

 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 = -0.357 (BCF = 0.4398)
       log Kow used: 1.29 (expkow database)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.513E+007  hours   (2.297E+006 days)
    Half-Life from Model Lake : 6.014E+008  hours   (2.506E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000295        7.96         1000       
   Water     31.7            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 631 hr

    Click to predict properties on the Chemicalize site


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