ChemSpider 2D Image | 1-Cyclododecyl-2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone | C26H39NO4

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

  • Molecular FormulaC26H39NO4
  • Average mass429.592 Da
  • Monoisotopic mass429.287903 Da
  • ChemSpider ID4271975

More details:






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

1-Cyclododecyl-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-Cyclododécyl-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-Cyclododecyl-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-cyclododecyl-2-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)- [ACD/Index Name]
1-cyclododecyl-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
1-cyclododecyl-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
1-Cyclododecyl-2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone [ACD/IUPAC Name]
895904-88-8 [RN]
AC1NOXXZ
AGN-PC-0K8Z0M
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 545.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.5±30.1 °C
    Index of Refraction: 1.518
    Molar Refractivity: 122.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.22
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 552.97
    ACD/KOC (pH 5.5): 1211.29
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 12200.98
    ACD/KOC (pH 7.4): 26726.16
    Polar Surface Area: 48 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 402.7±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) =  5.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  501.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  213.30  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.5E-010  (Modified Grain method)
        Subcooled liquid VP: 2.52E-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):  0.8493
           log Kow used: 5.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.9193 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.90E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.668E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.12  (KowWin est)
      Log Kaw used:  -10.550  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.670
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3152
       Biowin2 (Non-Linear Model)     :   0.0157
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7705  (months      )
       Biowin4 (Primary Survey Model) :   2.9922  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1178
       Biowin6 (MITI Non-Linear Model):   0.0241
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3699
     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):  3.36E-006 Pa (2.52E-008 mm Hg)
      Log Koa (Koawin est  ): 15.670
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.893 
           Octanol/air (Koa) model:  1.15E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.97 
           Mackay model           :  0.986 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 177.2200 E-12 cm3/molecule-sec
          Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.724 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.788E+004
          Log Koc:  4.445 
    
     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 = 3.244 (BCF = 1754)
           log Kow used: 5.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.761E+009  hours   (7.337E+007 days)
        Half-Life from Model Lake : 1.921E+010  hours   (8.004E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              81.16  percent
        Total biodegradation:        0.70  percent
        Total sludge adsorption:    80.46  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       0.000129        1.45         1000       
       Water     5.68            1.44e+003    1000       
       Soil      71.8            2.88e+003    1000       
       Sediment  22.5            1.3e+004     0          
         Persistence Time: 3.65e+003 hr
    
    
    
    
                        

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