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ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2-oxoethyl 2-methyl-4-quinolinecarboxylate | C20H17NO4

2-(4-Methoxyphenyl)-2-oxoethyl 2-methyl-4-quinolinecarboxylate

  • Molecular FormulaC20H17NO4
  • Average mass335.353 Da
  • Monoisotopic mass335.115753 Da
  • ChemSpider ID770700

More details:






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

2-(4-Methoxyphenyl)-2-oxoethyl 2-methyl-4-quinolinecarboxylate [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-oxoethyl-2-methyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-Méthyl-4-quinoléinecarboxylate de 2-(4-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-methyl-, 2-(4-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
2-(4-methoxyphenyl)-2-oxoethyl 2-methylquinoline-4-carboxylate
2-Methyl-quinoline-4-carboxylic acid 2-(4-methoxy-phenyl)-2-oxo-ethyl ester
354773-23-2 [RN]
AC1LH62E
AGN-PC-0JXIR4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43314061 [DBID]
ZINC00453337 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 554.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.8±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 454.92
ACD/KOC (pH 5.5): 2775.84
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 457.70
ACD/KOC (pH 7.4): 2792.77
Polar Surface Area: 65 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 270.9±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-007 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):  8.635
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-013  atm-m3/mole
   Group Method:   3.79E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9555
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5364
   Biowin6 (MITI Non-Linear Model):   0.3282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4902
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 14.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  61.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2983 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7026
      Log Koc:  3.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.114 (BCF = 13.01)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.927E+009  hours   (1.636E+008 days)
    Half-Life from Model Lake : 4.284E+010  hours   (1.785E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       1.39e-005       9.4          1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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