ChemSpider 2D Image | 2,2,4-trimethyl-1H-quinolin-6-yl benzoate | C19H19NO2

2,2,4-trimethyl-1H-quinolin-6-yl benzoate

  • Molecular FormulaC19H19NO2
  • Average mass293.360 Da
  • Monoisotopic mass293.141571 Da
  • ChemSpider ID598993

More details:

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

2,2,4-Trimethyl-1,2-dihydro-6-chinolinyl-benzoat [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-1,2-dihydro-6-quinolinyl benzoate [ACD/IUPAC Name]
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl benzoate
2,2,4-trimethyl-1H-quinolin-6-yl benzoate
300701-26-2 [RN]
6-Quinolinol, 1,2-dihydro-2,2,4-trimethyl-, benzoate (ester) [ACD/Index Name]
Benzoate de 2,2,4-triméthyl-1,2-dihydro-6-quinoléinyle [French] [ACD/IUPAC Name]
Benzoic acid 2,2,4-trimethyl-1,2-dihydro-quinolin-6-yl ester
(2,2,4-trimethyl-1H-quinolin-6-yl) benzoate
2,2,4-trimethyl-6-1,2-dihydroquinolyl benzoate
More...

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

AG-690/11087008 [DBID]
BAS 00458886 [DBID]
BIM-0022591.P001 [DBID]
CBMicro_022551 [DBID]
ZINC00055373 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 437.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.1±28.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 87.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1646.43
    ACD/KOC (pH 5.5): 6964.14
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1661.41
    ACD/KOC (pH 7.4): 7027.50
    Polar Surface Area: 38 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 265.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  2.564
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.719E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -6.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4925
   Biowin2 (Non-Linear Model)     :   0.7486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1662
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4616
 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):  0.000801 Pa (6.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  0.0183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.6058 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9263
      Log Koc:  3.967 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.712E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.248  days   
  Kb Half-Life at pH 7:       4.661  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.653 (BCF = 449.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+005  hours   (5693 days)
    Half-Life from Model Lake : 1.491E+006  hours   (6.211E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0248          1.04         1000       
   Water     13.6            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  7.24            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement