ChemSpider 2D Image | 2-Phenylethyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C28H27NO4S

2-Phenylethyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC28H27NO4S
  • Average mass473.583 Da
  • Monoisotopic mass473.166077 Da
  • ChemSpider ID2193485

More details:

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

2-Méthyl-4-(5-méthyl-2-furyl)-5-oxo-7-(2-thiényl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 2-phényléthyle [French] [ACD/IUPAC Name]
2-Phenylethyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
2-Phenylethyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-7-(2-thienyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-Phenylethyl-2-methyl-4-(5-methyl-2-furyl)-5-oxo-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-4-(5-methyl-2-furanyl)-5-oxo-7-(2-thienyl)-, 2-phenylethyl ester [ACD/Index Name]
2-Methyl-4-(5-methyl-furan-2-yl)-5-oxo-7-thiophen-2-yl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid phenethyl ester
2-phenylethyl 2-methyl-4-(5-methyl(2-furyl))-5-oxo-7-(2-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
2-phenylethyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
433699-53-7 [RN]
phenethyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

A3050/0128786 [DBID]
BAS 04379710 [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: 646.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.8±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 132.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7252.45
    ACD/KOC (pH 5.5): 20180.13
    ACD/LogD (pH 7.4): 5.38
    ACD/BCF (pH 7.4): 7252.57
    ACD/KOC (pH 7.4): 20180.46
    Polar Surface Area: 97 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 57.1±5.0 dyne/cm
    Molar Volume: 366.3±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-013  (Modified Grain method)
    Subcooled liquid VP: 7.69E-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):  0.08605
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026714 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.542E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2037
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0174  (months      )
   Biowin4 (Primary Survey Model) :   3.1453  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0643
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8927
 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):  1.03E-008 Pa (7.69E-011 mm Hg)
  Log Koa (Koawin est  ): 18.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  293 
       Octanol/air (Koa) model:  3.52E+005 
   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 = 319.2278 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.124 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118752 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.622E+006
      Log Koc:  6.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.410E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.114  years  
  Kb Half-Life at pH 7:      91.136  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.896 (BCF = 7863)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.013E+010  hours   (3.339E+009 days)
    Half-Life from Model Lake : 8.742E+011  hours   (3.642E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.000652        0.211        1000       
   Water     2.63            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 4.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement