ChemSpider 2D Image | 2-Phenyl-8-quinolinol | C15H11NO

2-Phenyl-8-quinolinol

  • Molecular FormulaC15H11NO
  • Average mass221.254 Da
  • Monoisotopic mass221.084061 Da
  • ChemSpider ID216512

More details:

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

2-Phenyl-8-chinolinol [German] [ACD/IUPAC Name]
2-Phényl-8-quinoléinol [French] [ACD/IUPAC Name]
2-Phenyl-8-quinolinol [ACD/IUPAC Name]
2-Phenylquinolin-8-ol
6961-25-7 [RN]
8-Quinolinol, 2-phenyl- [ACD/Index Name]
[6961-25-7] [RN]
2-Phenyl-8-hydroxyquinoline
2-PHENYLQUINOLIN-8-OL|2-PHENYLQUINOLIN-8-OL
87919-30-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-008/41104310 [DBID]
CCRIS 4693 [DBID]
NSC61774 [DBID]
ZINC00337284 [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: 424.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 210.6±24.6 °C
    Index of Refraction: 1.686
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 157.53
    ACD/KOC (pH 5.5): 1199.28
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 147.03
    ACD/KOC (pH 7.4): 1119.37
    Polar Surface Area: 33 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 180.5±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  152.8
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-012  atm-m3/mole
   Group Method:   1.51E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.439E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -9.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8861
   Biowin2 (Non-Linear Model)     :   0.9292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7886  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2003
   Biowin6 (MITI Non-Linear Model):   0.1023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1807
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 13.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  2.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8564 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.147E+005
      Log Koc:  5.060 

 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 = 1.938 (BCF = 86.76)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.768E+007  hours   (2.403E+006 days)
    Half-Life from Model Lake : 6.292E+008  hours   (2.622E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.000376        5.36         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.625           3.24e+003    0          
     Persistence Time: 783 hr

    Click to predict properties on the Chemicalize site


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