ChemSpider 2D Image | 2-(3-Methoxyphenyl)-2-oxoethyl 7-chloro-2,8-dimethyl-4-quinolinecarboxylate | C21H18ClNO4

2-(3-Methoxyphenyl)-2-oxoethyl 7-chloro-2,8-dimethyl-4-quinolinecarboxylate

  • Molecular FormulaC21H18ClNO4
  • Average mass383.825 Da
  • Monoisotopic mass383.092438 Da
  • ChemSpider ID1026058

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

2-(3-Methoxyphenyl)-2-oxoethyl 7-chloro-2,8-dimethyl-4-quinolinecarboxylate [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-2-oxoethyl-7-chlor-2,8-dimethyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 7-chloro-2,8-dimethyl-, 2-(3-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
7-Chloro-2,8-diméthyl-4-quinoléinecarboxylate de 2-(3-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
[2-(3-methoxyphenyl)-2-oxoethyl] 7-chloro-2,8-dimethylquinoline-4-carboxylate
2-(3-methoxyphenyl)-2-oxoethyl 7-chloro-2,8-dimethylquinoline-4-carboxylate
709621-38-5 [RN]
7-Chloro-2,8-dimethyl-quinoline-4-carboxylic acid 2-(3-methoxy-phenyl)-2-oxo-ethyl ester
AC1LODN7
AGN-PC-0K25ZN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42829307 [DBID]
ZINC00993377 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 564.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.2±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3795.63
    ACD/KOC (pH 5.5): 12694.74
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3796.27
    ACD/KOC (pH 7.4): 12696.89
    Polar Surface Area: 65 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 299.1±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-010  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  0.4209
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-013  atm-m3/mole
   Group Method:   3.46E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.368E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -11.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8047
   Biowin2 (Non-Linear Model)     :   0.9290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0543  (months      )
   Biowin4 (Primary Survey Model) :   3.2754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4234
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0733
 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):  4.57E-006 Pa (3.43E-008 mm Hg)
  Log Koa (Koawin est  ): 15.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8339 E-12 cm3/molecule-sec
      Half-Life =     0.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.92E+004
      Log Koc:  4.283 

 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 = 2.032 (BCF = 107.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.144E+009  hours   (2.143E+008 days)
    Half-Life from Model Lake : 5.611E+010  hours   (2.338E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       3.54e-005       16.2         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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