ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone | C22H25NO6

1-(2,5-Dimethoxyphenyl)-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID3478106

More details:






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

1-(2,5-Dimethoxyphenyl)-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-2-(4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl)éthanone [French] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone [ACD/IUPAC Name]
Ethanone, 1-(2,5-dimethoxyphenyl)-2-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)- [ACD/Index Name]
1-(2,5-dimethoxyphenyl)-2-(4-methoxy-6-methyl(5,6,7,8-tetrahydro-2H-1,3-dioxolano[4,5-g]isoquinolin-5-yl))ethan-1-one
1-(2,5-dimethoxyphenyl)-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
1-(2,5-Dimethoxy-phenyl)-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-ethanone
1-(2,5-dimethoxyphenyl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
376375-35-8 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 528.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.1±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 5.61
    ACD/KOC (pH 5.5): 45.46
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 122.63
    ACD/KOC (pH 7.4): 994.02
    Polar Surface Area: 66 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 327.5±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) =  3.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  496.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  211.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.46E-010  (Modified Grain method)
        Subcooled liquid VP: 3.29E-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):  30.88
           log Kow used: 3.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1309 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.10E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.889E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.52  (KowWin est)
      Log Kaw used:  -14.603  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.123
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0732
       Biowin2 (Non-Linear Model)     :   0.9985
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6737  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.2783  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5908
       Biowin6 (MITI Non-Linear Model):   0.3100
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7433
     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):  4.39E-006 Pa (3.29E-008 mm Hg)
      Log Koa (Koawin est  ): 18.123
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.684 
           Octanol/air (Koa) model:  3.26E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.961 
           Mackay model           :  0.982 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 354.9997 E-12 cm3/molecule-sec
          Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    21.693 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.571E+005
          Log Koc:  5.196 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.172 (BCF = 14.86)
           log Kow used: 3.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.918E+013  hours   (7.993E+011 days)
        Half-Life from Model Lake : 2.093E+014  hours   (8.72E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.49  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.31  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       4.21e-009       0.723        1000       
       Water     4.76            4.32e+003    1000       
       Soil      94.7            8.64e+003    1000       
       Sediment  0.548           3.89e+004    0          
         Persistence Time: 7.61e+003 hr
    
    
    
    
                        

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