ChemSpider 2D Image | 4-[(4-Benzyl-1-piperidinyl)methyl]-6,8-dimethyl-2H-chromen-2-one | C24H27NO2

4-[(4-Benzyl-1-piperidinyl)methyl]-6,8-dimethyl-2H-chromen-2-one

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID2929383

More details:






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

2H-1-Benzopyran-2-one, 6,8-dimethyl-4-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-6,8-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-6,8-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
4-[(4-Benzyl-1-pipéridinyl)méthyl]-6,8-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-[(4-benzylpiperidin-1-yl)methyl]-6,8-dimethyl-2H-chromen-2-one
4-(4-Benzyl-piperidin-1-ylmethyl)-6,8-dimethyl-chromen-2-one
4-[(4-benzylpiperidin-1-yl)methyl]-6,8-dimethylchromen-2-one
6,8-dimethyl-4-{[4-benzylpiperidyl]methyl}chromen-2-one
862485-18-5 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 516.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 163.5±21.0 °C
    Index of Refraction: 1.596
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 5.80
    ACD/KOC (pH 5.5): 17.14
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 92.92
    ACD/KOC (pH 7.4): 274.35
    Polar Surface Area: 30 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 317.1±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) =  5.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  504.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
        Subcooled liquid VP: 2.12E-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):  0.5458
           log Kow used: 5.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.099751 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.27E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.882E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.85  (KowWin est)
      Log Kaw used:  -7.527  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.377
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8365
       Biowin2 (Non-Linear Model)     :   0.9631
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0832  (months      )
       Biowin4 (Primary Survey Model) :   3.0665  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1273
       Biowin6 (MITI Non-Linear Model):   0.0242
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8702
     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):  2.83E-006 Pa (2.12E-008 mm Hg)
      Log Koa (Koawin est  ): 13.377
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.06 
           Octanol/air (Koa) model:  5.85 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.975 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 148.3479 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.865 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
          Half-Life =     0.084 Days (at 7E11 mol/cm3)
          Half-Life =      2.015 Hrs
       Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.889E+005
          Log Koc:  5.897 
    
     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 = 3.802 (BCF = 6343)
           log Kow used: 5.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.531E+006  hours   (6.38E+004 days)
        Half-Life from Model Lake :  1.67E+007  hours   (6.96E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              91.39  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.63  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       0.0108          0.931        1000       
       Water     3.49            1.44e+003    1000       
       Soil      41.4            2.88e+003    1000       
       Sediment  55.1            1.3e+004     0          
         Persistence Time: 3.66e+003 hr
    
    
    
    
                        

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