ChemSpider 2D Image | N-[4-Cyclopentyl-1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methyl-3-oxo-2-butanyl]formamide | C23H32N2O5

N-[4-Cyclopentyl-1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methyl-3-oxo-2-butanyl]formamide

  • Molecular FormulaC23H32N2O5
  • Average mass416.511 Da
  • Monoisotopic mass416.231110 Da
  • ChemSpider ID13065433

More details:






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

Formamide, N-[3-cyclopentyl-1-methyl-2-oxo-1-[(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)methyl]propyl]- [ACD/Index Name]
N-[4-Cyclopentyl-1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl)-2-methyl-3-oxo-2-butanyl]formamid [German] [ACD/IUPAC Name]
N-[4-Cyclopentyl-1-(4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl)-2-méthyl-3-oxo-2-butanyl]formamide [French] [ACD/IUPAC Name]
N-[4-Cyclopentyl-1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methyl-3-oxo-2-butanyl]formamide [ACD/IUPAC Name]
903453-93-0 [RN]
N-[4-cyclopentyl-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-methyl-3-oxobutan-2-yl]formamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 582.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.8±30.1 °C
    Index of Refraction: 1.547
    Molar Refractivity: 112.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 2.42
    ACD/KOC (pH 5.5): 21.32
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 75.29
    ACD/KOC (pH 7.4): 663.56
    Polar Surface Area: 77 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 354.1±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) =  1.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  553.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  237.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.12E-012  (Modified Grain method)
        Subcooled liquid VP: 1.2E-009 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):  2934
           log Kow used: 1.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.6092e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.16E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.143E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.08  (KowWin est)
      Log Kaw used:  -13.324  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.404
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.6650
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7091  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9593  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0200
       Biowin6 (MITI Non-Linear Model):   0.0021
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.3995
     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):  1.6E-007 Pa (1.2E-009 mm Hg)
      Log Koa (Koawin est  ): 14.404
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  18.8 
           Octanol/air (Koa) model:  62.2 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 652.8771 E-12 cm3/molecule-sec
          Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.796 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =   108.643753 E-17 cm3/molecule-sec
          Half-Life =     0.011 Days (at 7E11 mol/cm3)
          Half-Life =     15.189 Min
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  18.28
          Log Koc:  1.262 
    
     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 = 0.133 (BCF = 1.359)
           log Kow used: 1.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.03E+012  hours   (4.292E+010 days)
        Half-Life from Model Lake : 1.124E+013  hours   (4.682E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       1.06e-005       0.154        1000       
       Water     46              4.32e+003    1000       
       Soil      53.9            8.64e+003    1000       
       Sediment  0.102           3.89e+004    0          
         Persistence Time: 1.73e+003 hr
    
    
    
    
                        

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