ChemSpider 2D Image | 2-Isopropoxyethyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C21H27NO5

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

  • Molecular FormulaC21H27NO5
  • Average mass373.443 Da
  • Monoisotopic mass373.188934 Da
  • ChemSpider ID2147717

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

2-Isopropoxyethyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
2-Isopropoxyethyl 2-methyl-4-(5-methyl-2-furyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-Isopropoxyethyl-2-methyl-4-(5-methyl-2-furyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
2-Méthyl-4-(5-méthyl-2-furyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 2-isopropoxyéthyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-4-(5-methyl-2-furanyl)-5-oxo-, 2-(1-methylethoxy)ethyl ester [ACD/Index Name]
2-(methylethoxy)ethyl 2-methyl-4-(5-methyl(2-furyl))-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate
2-(propan-2-yloxy)ethyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-isopropoxyethyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-Methyl-4-(5-methyl-furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid 2-isopropoxy-ethyl ester
2-propan-2-yloxyethyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2551/0108636 [DBID]
BAS 04378244 [DBID]
EU-0042143 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 513.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.6±30.1 °C
    Index of Refraction: 1.552
    Molar Refractivity: 100.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.75
    ACD/KOC (pH 5.5): 1367.31
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.76
    ACD/KOC (pH 7.4): 1367.36
    Polar Surface Area: 78 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 45.8±5.0 dyne/cm
    Molar Volume: 313.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.7E-007 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):  70.26
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  463.34 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 :   9.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -11.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6666
   Biowin2 (Non-Linear Model)     :   0.5416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2541
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8205
 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):  2.27E-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 14.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.4489 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.463 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2527
      Log Koc:  3.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.834 (BCF = 68.28)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+010  hours   (5.102E+008 days)
    Half-Life from Model Lake : 1.336E+011  hours   (5.566E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       5.42e-006       0.583        1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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