ChemSpider 2D Image | Methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C27H29NO5S

Methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC27H29NO5S
  • Average mass479.588 Da
  • Monoisotopic mass479.176636 Da
  • ChemSpider ID2385657

More details:






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

3-Quinolinecarboxylic acid, 7-(3,4-dimethoxyphenyl)-1,4,5,6,7,8-hexahydro-2-methyl-4-[4-(methylthio)phenyl]-5-oxo-, methyl ester [ACD/Index Name]
7-(3,4-Diméthoxyphényl)-2-méthyl-4-[4-(méthylsulfanyl)phényl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-7-(3,4-dimethoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
421571-94-0 [RN]
7-(3,4-Dimethoxy-phenyl)-2-methyl-4-(4-methylsulfanyl-phenyl)-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid methyl ester
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-(methylthio)phenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylthiophenyl)-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40696404 [DBID]
BAS 01547557 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 335.0±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1532.13
ACD/KOC (pH 5.5): 6631.74
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1532.17
ACD/KOC (pH 7.4): 6631.95
Polar Surface Area: 99 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 375.9±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-013  (Modified Grain method)
    Subcooled liquid VP: 8.05E-011 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):  1.116
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077555 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 :   2.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -14.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2272
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0156  (months      )
   Biowin4 (Primary Survey Model) :   3.4230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2501
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3193
 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):  1.07E-008 Pa (8.05E-011 mm Hg)
  Log Koa (Koawin est  ): 19.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  280 
       Octanol/air (Koa) model:  9.93E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0881 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.807E+005
      Log Koc:  5.257 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.857 (BCF = 720.2)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.088E+013  hours   (2.12E+012 days)
    Half-Life from Model Lake : 5.551E+014  hours   (2.313E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       2.12e-006       0.715        1000       
   Water     7.39            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.63            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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