ChemSpider 2D Image | 1-(4-Methoxybenzoyl)-2,2,4-trimethyl-1,2-dihydro-6-quinolinyl benzoate | C27H25NO4

1-(4-Methoxybenzoyl)-2,2,4-trimethyl-1,2-dihydro-6-quinolinyl benzoate

  • Molecular FormulaC27H25NO4
  • Average mass427.492 Da
  • Monoisotopic mass427.178345 Da
  • ChemSpider ID1177191

More details:

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

1-(4-Methoxybenzoyl)-2,2,4-trimethyl-1,2-dihydro-6-chinolinyl-benzoat [German] [ACD/IUPAC Name]
1-(4-Methoxybenzoyl)-2,2,4-trimethyl-1,2-dihydro-6-quinolinyl benzoate [ACD/IUPAC Name]
1-(4-Methoxybenzoyl)-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl benzoate
Benzoate de 1-(4-méthoxybenzoyl)-2,2,4-triméthyl-1,2-dihydro-6-quinoléinyle [French] [ACD/IUPAC Name]
Methanone, [6-(benzoyloxy)-2,2,4-trimethyl-1(2H)-quinolinyl](4-methoxyphenyl)- [ACD/Index Name]
[1-(4-methoxybenzoyl)-2,2,4-trimethylquinolin-6-yl] benzoate
1-[(4-methoxyphenyl)carbonyl]-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl benzoate
356085-61-5 [RN]
Benzoic acid 1-(4-methoxy-benzoyl)-2,2,4-trimethyl-1,2-dihydro-quinolin-6-yl ester

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 598.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.7±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 123.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.94
    ACD/LogD (pH 5.5): 5.37
    ACD/BCF (pH 5.5): 7129.12
    ACD/KOC (pH 5.5): 19934.00
    ACD/LogD (pH 7.4): 5.37
    ACD/BCF (pH 7.4): 7129.12
    ACD/KOC (pH 7.4): 19934.00
    Polar Surface Area: 56 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 361.5±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.5E-009 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):  0.02349
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -9.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0044
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0922  (months      )
   Biowin4 (Primary Survey Model) :   3.5939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2800
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0349
 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):  2E-007 Pa (1.5E-009 mm Hg)
  Log Koa (Koawin est  ): 15.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15 
       Octanol/air (Koa) model:  1.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1548 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.055E+004
      Log Koc:  4.704 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.150E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.976  days   
  Kb Half-Life at pH 7:      69.756  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.758 (BCF = 5723)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.656E+008  hours   (1.94E+007 days)
    Half-Life from Model Lake : 5.079E+009  hours   (2.116E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.00454         1.05         1000       
   Water     3.26            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  46.8            1.3e+004     0          
     Persistence Time: 4.28e+003 hr

    Click to predict properties on the Chemicalize site


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