ChemSpider 2D Image | (2-Phenyl-7-quinolinyl)methanol | C16H13NO

(2-Phenyl-7-quinolinyl)methanol

  • Molecular FormulaC16H13NO
  • Average mass235.281 Da
  • Monoisotopic mass235.099716 Da
  • ChemSpider ID10816579

More details:

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

(2-Phenyl-7-chinolinyl)methanol [German] [ACD/IUPAC Name]
(2-Phényl-7-quinoléinyl)méthanol [French] [ACD/IUPAC Name]
(2-Phenyl-7-quinolinyl)methanol [ACD/IUPAC Name]
(2-phenylquinolin-7-yl)methanol
361457-37-6 [RN]
7-Quinolinemethanol, 2-phenyl- [ACD/Index Name]
(2-Phenyl-quinolin-7-yl)-methanol
[361457-37-6] [RN]
6-oxo-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CS-13831
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 443.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 222.0±25.9 °C
    Index of Refraction: 1.671
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 92.54
    ACD/KOC (pH 5.5): 873.76
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 98.41
    ACD/KOC (pH 7.4): 929.27
    Polar Surface Area: 33 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 195.9±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-009  (Modified Grain method)
    Subcooled liquid VP: 6.2E-008 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):  79.8
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  858.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   1.07E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9224
   Biowin2 (Non-Linear Model)     :   0.9299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1998
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2254
 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):  8.27E-006 Pa (6.2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  2.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2811 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6570
      Log Koc:  3.818 

 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 = 0.952 (BCF = 8.946)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.393E+008  hours   (3.497E+007 days)
    Half-Life from Model Lake : 9.156E+009  hours   (3.815E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000322        8.77         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.277           3.24e+003    0          
     Persistence Time: 774 hr

    Click to predict properties on the Chemicalize site


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