ChemSpider 2D Image | 2-Methyl-6-quinolinemethanol | C11H11NO

2-Methyl-6-quinolinemethanol

  • Molecular FormulaC11H11NO
  • Average mass173.211 Da
  • Monoisotopic mass173.084061 Da
  • ChemSpider ID2074358

More details:

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

(2-Methyl-6-chinolinyl)methanol [German] [ACD/IUPAC Name]
(2-Méthyl-6-quinoléinyl)méthanol [French] [ACD/IUPAC Name]
(2-Methyl-6-quinolinyl)methanol [ACD/IUPAC Name]
(2-Methylquinolin-6-yl)methanol
108166-02-5 [RN]
2-Methyl-6-quinolinemethanol
6-quinolinemethanol, 2-methyl- [ACD/Index Name]
MFCD06659066 [MDL number]
(2-Methyl-6-Quinolinyl)methanol (en)
(2-methyl-6-quinolyl)methan-1-ol
More...

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

CCRIS 4693 [DBID]
SDCCGMLS-0066073.P001 [DBID]
ZINC04271734 [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: 334.9±27.0 °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±23.7 °C
Index of Refraction: 1.648
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 5.35
ACD/KOC (pH 5.5): 90.59
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.41
ACD/KOC (pH 7.4): 210.13
Polar Surface Area: 33 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 146.9±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-006  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  1819
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-011  atm-m3/mole
   Group Method:   1.86E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.436E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -8.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8785
   Biowin2 (Non-Linear Model)     :   0.9041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3848
   Biowin6 (MITI Non-Linear Model):   0.3346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1126
 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):  0.00283 Pa (2.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0369 
       Mackay model           :  0.0783 
       Octanol/air (Koa) model:  0.479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6509 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  281.7
      Log Koc:  2.450 

 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 = 0.015 (BCF = 1.035)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.143E+007  hours   (1.726E+006 days)
    Half-Life from Model Lake : 4.519E+008  hours   (1.883E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000387        6.48         1000       
   Water     25.6            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 683 hr

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