ChemSpider 2D Image | 2-(4-Methyl-1-piperidinyl)-1-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone | C20H27N3O

2-(4-Methyl-1-piperidinyl)-1-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone

  • Molecular FormulaC20H27N3O
  • Average mass325.448 Da
  • Monoisotopic mass325.215424 Da
  • ChemSpider ID810060

More details:






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

2-(4-Methyl-1-piperidinyl)-1-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanon [German] [ACD/IUPAC Name]
2-(4-Methyl-1-piperidinyl)-1-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone [ACD/IUPAC Name]
2-(4-Méthyl-1-pipéridinyl)-1-(8-méthyl-1,3,4,5-tétrahydro-2H-pyrido[4,3-b]indol-2-yl)éthanone [French] [ACD/IUPAC Name]
2-(4-methylpiperidin-1-yl)-1-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
Ethanone, 2-(4-methyl-1-piperidinyl)-1-(1,3,4,5-tetrahydro-8-methyl-2H-pyrido[4,3-b]indol-2-yl)- [ACD/Index Name]
2-(4-methylpiperidin-1-yl)-1-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
2-(4-Methyl-piperidin-1-yl)-1-(8-methyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indol-2-yl)-ethanone
381704-11-6 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 527.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.5±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 97.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 1.32
    ACD/KOC (pH 5.5): 10.94
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 59.39
    ACD/KOC (pH 7.4): 492.25
    Polar Surface Area: 39 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 280.8±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) =  3.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  488.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.36E-010  (Modified Grain method)
        Subcooled liquid VP: 5.42E-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):  6.62
           log Kow used: 3.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  174.96 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.21E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.114E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.65  (KowWin est)
      Log Kaw used:  -12.672  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.322
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7068
       Biowin2 (Non-Linear Model)     :   0.5025
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0212  (months      )
       Biowin4 (Primary Survey Model) :   3.1586  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0987
       Biowin6 (MITI Non-Linear Model):   0.0074
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2080
     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):  7.23E-006 Pa (5.42E-008 mm Hg)
      Log Koa (Koawin est  ): 16.322
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.415 
           Octanol/air (Koa) model:  5.15E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.937 
           Mackay model           :  0.971 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 324.6355 E-12 cm3/molecule-sec
          Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    23.722 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.279E+005
          Log Koc:  5.358 
    
     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 = 2.112 (BCF = 129.3)
           log Kow used: 3.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.027E+011  hours   (8.447E+009 days)
        Half-Life from Model Lake : 2.212E+012  hours   (9.215E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.92  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.70  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       5.81e-007       0.791        1000       
       Water     8.95            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  1.13            1.3e+004     0          
         Persistence Time: 2.86e+003 hr
    
    
    
    
                        

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