ChemSpider 2D Image | 2-Methyl-8-quinolinyl benzoate | C17H13NO2

2-Methyl-8-quinolinyl benzoate

  • Molecular FormulaC17H13NO2
  • Average mass263.291 Da
  • Monoisotopic mass263.094635 Da
  • ChemSpider ID702262

More details:

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

1090-33-1 [RN]
2-Methyl-8-chinolinyl-benzoat [German] [ACD/IUPAC Name]
2-Methyl-8-quinolinyl benzoate [ACD/IUPAC Name]
2-Methylquinolin-8-yl benzoate
8-Quinolinol, 2-methyl-, benzoate (ester) [ACD/Index Name]
Benzoate de 2-méthyl-8-quinoléinyle [French] [ACD/IUPAC Name]
(2-methylquinolin-8-yl) benzoate
2-methyl-8-quinolyl benzoate
AC1LFGP5
AGN-PC-0JWA90
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41206564 [DBID]
ZINC00310539 [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: 427.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.1±23.2 °C
    Index of Refraction: 1.647
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 608.66
    ACD/KOC (pH 5.5): 3417.43
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 613.35
    ACD/KOC (pH 7.4): 3443.75
    Polar Surface Area: 39 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 216.5±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  12.71
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.625E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -7.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9791
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3962
   Biowin6 (MITI Non-Linear Model):   0.2459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1000
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.0182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.593 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9747 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.104E+004
      Log Koc:  4.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.181 (BCF = 151.8)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.249E+005  hours   (2.187E+004 days)
    Half-Life from Model Lake : 5.726E+006  hours   (2.386E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.014           12.9         1000       
   Water     11.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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