ChemSpider 2D Image | Ethyl 4-[5-(6-oxo-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]quinolin-8-yl)-2-furyl]benzoate | C23H19NO6

Ethyl 4-[5-(6-oxo-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]quinolin-8-yl)-2-furyl]benzoate

  • Molecular FormulaC23H19NO6
  • Average mass405.400 Da
  • Monoisotopic mass405.121246 Da
  • ChemSpider ID2413882

More details:

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

4-[5-(6-Oxo-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]quinoléin-8-yl)-2-furyl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[5-(5,6,7,8-tetrahydro-6-oxo-1,3-dioxolo[4,5-g]quinolin-8-yl)-2-furanyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[5-(6-oxo-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]quinolin-8-yl)-2-furyl]benzoate [ACD/IUPAC Name]
Ethyl-4-[5-(6-oxo-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]chinolin-8-yl)-2-furyl]benzoat [German] [ACD/IUPAC Name]
4-[5-(6-Oxo-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-8-yl)-furan-2-yl]-benzoic acid ethyl ester
847466-33-5 [RN]
ethyl 4-(5-(6-oxo-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]quinolin-8-yl)furan-2-yl)benzoate
ethyl 4-[5-(6-oxo-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]quinolin-8-yl)furan-2-yl]benzoate
ethyl 4-[5-(6-oxo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-yl)furan-2-yl]benzoate
MFCD06752764

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

BAS 12519774 [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: 575.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.7±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 819.90
    ACD/KOC (pH 5.5): 4238.97
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 819.96
    ACD/KOC (pH 7.4): 4239.30
    Polar Surface Area: 87 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 306.6±3.0 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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  0.6927
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4782 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.265E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -14.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7776
   Biowin2 (Non-Linear Model)     :   0.9678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2454  (months      )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3154
   Biowin6 (MITI Non-Linear Model):   0.0749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7776
 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):  2.65E-008 Pa (1.99E-010 mm Hg)
  Log Koa (Koawin est  ): 17.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  113 
       Octanol/air (Koa) model:  3.44E+004 
   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 =  98.0393 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3235
      Log Koc:  3.510 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.597E-002  L/mol-sec
  Kb Half-Life at pH 8:     222.988  days   
  Kb Half-Life at pH 7:       6.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.550 (BCF = 35.5)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.14E+012  hours   (3.392E+011 days)
    Half-Life from Model Lake :  8.88E+013  hours   (3.7E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       5.67e-006       2.62         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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