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Search term: IXMNYIHAAXPSQQ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Butyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C22H27NO4

Butyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC22H27NO4
  • Average mass369.454 Da
  • Monoisotopic mass369.194000 Da
  • ChemSpider ID2124519

More details:






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

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-4-(3-methoxyphenyl)-2-methyl-5-oxo-, butyl ester [ACD/Index Name]
4-(3-Méthoxyphényl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de butyle [French] [ACD/IUPAC Name]
Butyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Butyl-4-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
299946-66-0 [RN]
4-(3-Methoxy-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid butyl ester
5477-30-5 [RN]
butyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
butyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
butyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 525.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.9±30.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 103.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 662.56
    ACD/KOC (pH 5.5): 3639.38
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 662.60
    ACD/KOC (pH 7.4): 3639.60
    Polar Surface Area: 65 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 46.9±5.0 dyne/cm
    Molar Volume: 314.0±5.0 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) =  3.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  484.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.59E-010  (Modified Grain method)
        Subcooled liquid VP: 6.93E-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):  20.27
           log Kow used: 3.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.2258 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.24E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.060E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.95  (KowWin est)
      Log Kaw used:  -10.761  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.711
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2015
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6902  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8424  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5348
       Biowin6 (MITI Non-Linear Model):   0.2644
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3303
     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):  9.24E-006 Pa (6.93E-008 mm Hg)
      Log Koa (Koawin est  ): 14.711
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.325 
           Octanol/air (Koa) model:  126 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.921 
           Mackay model           :  0.963 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 208.1446 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.617 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
          Half-Life =     0.054 Days (at 7E11 mol/cm3)
          Half-Life =      1.307 Hrs
       Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8008
          Log Koc:  3.904 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.658E-003  L/mol-sec
      Kb Half-Life at pH 8:      13.243  years  
      Kb Half-Life at pH 7:     132.432  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.343 (BCF = 220.4)
           log Kow used: 3.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.654E+009  hours   (1.106E+008 days)
        Half-Life from Model Lake : 2.895E+010  hours   (1.206E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              27.83  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    27.53  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       5.62e-005       0.635        1000       
       Water     11              900          1000       
       Soil      86.7            1.8e+003     1000       
       Sediment  2.31            8.1e+003     0          
         Persistence Time: 1.88e+003 hr
    
    
    
    
                        

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