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ChemSpider 2D Image | 4-Methyl-2-phenoxy-6-quinolinol | C16H13NO2

4-Methyl-2-phenoxy-6-quinolinol

  • Molecular FormulaC16H13NO2
  • Average mass251.280 Da
  • Monoisotopic mass251.094635 Da
  • ChemSpider ID666570

More details:

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

4-Methyl-2-phenoxy-6-chinolinol [German] [ACD/IUPAC Name]
4-Méthyl-2-phénoxy-6-quinoléinol [French] [ACD/IUPAC Name]
4-Methyl-2-phenoxy-6-quinolinol [ACD/IUPAC Name]
4-methyl-2-phenoxyquinolin-6-ol
6-Quinolinol, 4-methyl-2-phenoxy- [ACD/Index Name]
52535-19-0 [RN]

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

CBDivE_011707 [DBID]
MLS000104960 [DBID]
SMR000054890 [DBID]
ZINC00235307 [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: 438.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 218.8±27.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 654.15
    ACD/KOC (pH 5.5): 3604.67
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 635.46
    ACD/KOC (pH 7.4): 3501.68
    Polar Surface Area: 42 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 202.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  20.12
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.299E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -9.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0584
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5893  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3394
   Biowin6 (MITI Non-Linear Model):   0.1781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0824
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 13.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  7.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2744 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.638E+004
      Log Koc:  4.883 

 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 = 2.585 (BCF = 384.4)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.874E+007  hours   (2.448E+006 days)
    Half-Life from Model Lake : 6.408E+008  hours   (2.67E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.000201        2.17         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.66            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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