ChemSpider 2D Image | (5R)-5-(4-Ethoxy-2,4-dioxobutyl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium | C18H24NO6

(5R)-5-(4-Ethoxy-2,4-dioxobutyl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium

  • Molecular FormulaC18H24NO6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5326213

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-5-(4-Ethoxy-2,4-dioxobutyl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-6-ium [German] [ACD/IUPAC Name]
(5R)-5-(4-Éthoxy-2,4-dioxobutyl)-4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-6-ium [French] [ACD/IUPAC Name]
(5R)-5-(4-Ethoxy-2,4-dioxobutyl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium [ACD/IUPAC Name]
1,3-Dioxolo[4,5-g]isoquinolinium, 5-(4-ethoxy-2,4-dioxobutyl)-5,6,7,8-tetrahydro-4-methoxy-6-methyl-, (5R)- [ACD/Index Name]

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

ZINC00485898 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-008  (Modified Grain method)
    Subcooled liquid VP: 9.73E-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):  3444
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.870E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -13.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0074
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0408  (months      )
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7667
   Biowin6 (MITI Non-Linear Model):   0.7161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5097
 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):  0.00013 Pa (9.73E-007 mm Hg)
  Log Koa (Koawin est  ): 15.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.2193 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.680 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  649.6
      Log Koc:  2.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.442 (BCF = 2.768)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.937E+012  hours   (1.64E+011 days)
    Half-Life from Model Lake : 4.295E+013  hours   (1.789E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.45e-009       0.723        1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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