ChemSpider 2D Image | 4-Methoxybenzyl 2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C28H31NO4S

4-Methoxybenzyl 2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC28H31NO4S
  • Average mass477.615 Da
  • Monoisotopic mass477.197388 Da
  • ChemSpider ID2138819

More details:

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

2,7,7-Triméthyl-4-[4-(méthylsulfanyl)phényl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 4-méthoxybenzyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-4-[4-(methylthio)phenyl]-5-oxo-, (4-methoxyphenyl)methyl ester [ACD/Index Name]
4-Methoxybenzyl 2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
4-Methoxybenzyl-2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
(4-methoxyphenyl)methyl 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
2,7,7-Trimethyl-4-(4-methylsulfanyl-phenyl)-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid 4-methoxy-benzyl ester
347352-90-3 [RN]
4-methoxybenzyl 2,7,7-trimethyl-4-(4-(methylthio)phenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4-methoxybenzyl 2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
4-methoxybenzyl 2,7,7-trimethyl-4-[4-(methylthio)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
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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: 628.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 333.8±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 135.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6885.79
    ACD/KOC (pH 5.5): 19444.27
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6886.17
    ACD/KOC (pH 7.4): 19445.34
    Polar Surface Area: 90 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 53.0±5.0 dyne/cm
    Molar Volume: 386.3±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-010 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):  0.07612
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020328 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 :   7.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.013E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -13.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8577
   Biowin2 (Non-Linear Model)     :   0.8875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9408  (months      )
   Biowin4 (Primary Survey Model) :   3.2638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0906
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8529
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 19.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  7.98E+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 = 194.6318 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 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    :  6.295E+005
      Log Koc:  5.799 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.356  years  
  Kb Half-Life at pH 7:      33.558  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.920 (BCF = 8326)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.702E+012  hours   (7.09E+010 days)
    Half-Life from Model Lake : 1.856E+013  hours   (7.734E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       2.53e-005       0.772        1000       
   Water     2.4             1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  47.3            1.3e+004     0          
     Persistence Time: 5.22e+003 hr

    Click to predict properties on the Chemicalize site


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