ChemSpider 2D Image | Methyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C21H21NO4S

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

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID2168952

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 méthyle [French] [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)-, methyl ester [ACD/Index Name]
Methyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-7-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Methyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-7-(2-thienyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Methyl-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]
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 methyl ester
305362-34-9 [RN]
methyl 2-methyl-4-(5-methyl(2-furyl))-5-oxo-7-(2-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
methyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
methyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

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

A2470/0104869 [DBID]
BAS 04378031 [DBID]
BIM-0022072.P001 [DBID]
CBMicro_021834 [DBID]
EU-0007943 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 541.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.2±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 102.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 422.80
    ACD/KOC (pH 5.5): 2638.71
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 422.81
    ACD/KOC (pH 7.4): 2638.75
    Polar Surface Area: 97 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 54.7±5.0 dyne/cm
    Molar Volume: 291.6±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) =  3.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  503.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
        Subcooled liquid VP: 2.23E-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):  23.82
           log Kow used: 3.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  20.282 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 :   1.48E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.575E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.77  (KowWin est)
      Log Kaw used:  -11.218  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.988
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0638
       Biowin2 (Non-Linear Model)     :   0.9826
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2694  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3389  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1694
       Biowin6 (MITI Non-Linear Model):   0.0265
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6175
     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):  2.97E-006 Pa (2.23E-008 mm Hg)
      Log Koa (Koawin est  ): 14.988
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.01 
           Octanol/air (Koa) model:  239 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.973 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 311.6134 E-12 cm3/molecule-sec
          Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    24.714 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): 0.981 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.535E+004
          Log Koc:  4.548 
    
     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 = 2.202 (BCF = 159.4)
           log Kow used: 3.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.747E+009  hours   (3.228E+008 days)
        Half-Life from Model Lake : 8.451E+010  hours   (3.521E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              20.77  percent
        Total biodegradation:        0.25  percent
        Total sludge adsorption:    20.52  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       6.13e-005       0.212        1000       
       Water     11.3            900          1000       
       Soil      87.2            1.8e+003     1000       
       Sediment  1.55            8.1e+003     0          
         Persistence Time: 1.86e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement