ChemSpider 2D Image | 4-[(4-Benzyl-1-piperidinyl)methyl]-6,7-dimethyl-2H-chromen-2-one | C24H27NO2

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

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID2977147

More details:

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

2H-1-Benzopyran-2-one, 6,7-dimethyl-4-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-6,7-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-6,7-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
4-[(4-Benzyl-1-pipéridinyl)méthyl]-6,7-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethyl-2H-chromen-2-one
4-(4-Benzyl-piperidin-1-ylmethyl)-6,7-dimethyl-chromen-2-one
4-[(4-benzylpiperidin-1-yl)methyl]-6,7-dimethylchromen-2-one
6,7-dimethyl-4-{[4-benzylpiperidyl]methyl}chromen-2-one
877789-07-6 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 523.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 166.5±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): 17.13
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 92.82
    ACD/KOC (pH 7.4): 274.05
    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 = 145.2217 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 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       0.011           0.942        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

    Click to predict properties on the Chemicalize site


    Advertisement