ChemSpider 2D Image | 6,7-Dimethyl-4-[(4-methyl-1-piperidinyl)methyl]-2H-chromen-2-one | C18H23NO2

6,7-Dimethyl-4-[(4-methyl-1-piperidinyl)methyl]-2H-chromen-2-one

  • Molecular FormulaC18H23NO2
  • Average mass285.381 Da
  • Monoisotopic mass285.172882 Da
  • ChemSpider ID1488080

More details:






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

2H-1-Benzopyran-2-one, 6,7-dimethyl-4-[(4-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
6,7-Dimethyl-4-[(4-methyl-1-piperidinyl)methyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,7-Dimethyl-4-[(4-methyl-1-piperidinyl)methyl]-2H-chromen-2-one [ACD/IUPAC Name]
6,7-Diméthyl-4-[(4-méthyl-1-pipéridinyl)méthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
6,7-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
6,7-dimethyl-4-((4-methylpiperidin-1-yl)methyl)-2H-chromen-2-one
6,7-Dimethyl-4-(4-methyl-piperidin-1-ylmethyl)-chromen-2-one
6,7-dimethyl-4-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
6,7-dimethyl-4-[(4-methylpiperidyl)methyl]chromen-2-one
848914-06-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 430.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 150.5±19.6 °C
    Index of Refraction: 1.558
    Molar Refractivity: 83.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 1.04
    ACD/KOC (pH 5.5): 4.97
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 15.57
    ACD/KOC (pH 7.4): 74.70
    Polar Surface Area: 30 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 258.8±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) =  4.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  420.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  159.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
        Subcooled liquid VP: 2.66E-006 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):  44.34
           log Kow used: 4.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  21.443 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 :   9.01E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.316E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.14  (KowWin est)
      Log Kaw used:  -6.434  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.574
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6899
       Biowin2 (Non-Linear Model)     :   0.8773
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3042  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2399  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3687
       Biowin6 (MITI Non-Linear Model):   0.1237
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5690
     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):  0.000355 Pa (2.66E-006 mm Hg)
      Log Koa (Koawin est  ): 10.574
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00846 
           Octanol/air (Koa) model:  0.0092 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.234 
           Mackay model           :  0.404 
           Octanol/air (Koa) model:  0.424 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 138.7200 E-12 cm3/molecule-sec
          Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.925 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): 0.319 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.872E+004
          Log Koc:  4.272 
    
     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 = 2.487 (BCF = 307.1)
           log Kow used: 4.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.098E+005  hours   (4574 days)
        Half-Life from Model Lake : 1.198E+006  hours   (4.99E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              36.84  percent
        Total biodegradation:        0.37  percent
        Total sludge adsorption:    36.46  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       0.0277          0.965        1000       
       Water     14.8            900          1000       
       Soil      80.4            1.8e+003     1000       
       Sediment  4.83            8.1e+003     0          
         Persistence Time: 1.29e+003 hr
    
    
    
    
                        

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