ChemSpider 2D Image | 8-Quinolinyl 4-biphenylcarboxylate | C22H15NO2

8-Quinolinyl 4-biphenylcarboxylate

  • Molecular FormulaC22H15NO2
  • Average mass325.360 Da
  • Monoisotopic mass325.110291 Da
  • ChemSpider ID722854

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 8-quinolinyl ester [ACD/Index Name]
4-Biphénylcarboxylate de 8-quinoléinyle [French] [ACD/IUPAC Name]
8-Chinolinyl-4-biphenylcarboxylat [German] [ACD/IUPAC Name]
8-Quinolinyl 4-biphenylcarboxylate [ACD/IUPAC Name]
Biphenyl-4-carboxylic acid quinolin-8-yl ester
300670-75-1 [RN]
quinolin-8-yl [1,1'-biphenyl]-4-carboxylate
quinolin-8-yl 4-phenylbenzoate
quinolin-8-yl biphenyl-4-carboxylate

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

BAS 00093815 [DBID]
ZINC00348202 [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: 533.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.2±25.4 °C
    Index of Refraction: 1.664
    Molar Refractivity: 98.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 5.13
    ACD/BCF (pH 5.5): 4699.39
    ACD/KOC (pH 5.5): 14790.44
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 4701.62
    ACD/KOC (pH 7.4): 14797.44
    Polar Surface Area: 39 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 265.5±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  0.5071
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.456E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8949
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2112
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2053
 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):  9.83E-006 Pa (7.37E-008 mm Hg)
  Log Koa (Koawin est  ): 13.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  4.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4387 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.24E+005
      Log Koc:  5.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.888E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.634  days   
  Kb Half-Life at pH 7:     206.339  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.118 (BCF = 1312)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.382E+006  hours   (3.492E+005 days)
    Half-Life from Model Lake : 9.144E+007  hours   (3.81E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0123          13.9         1000       
   Water     8.44            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  17.7            8.1e+003     0          
     Persistence Time: 2.18e+003 hr

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