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

4-[(4-Benzyl-1-piperidinyl)methyl]-6-ethyl-2H-chromen-2-one

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID1514454

More details:

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

2H-1-Benzopyran-2-one, 6-ethyl-4-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-6-ethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-6-ethyl-2H-chromen-2-one [ACD/IUPAC Name]
4-[(4-Benzyl-1-pipéridinyl)méthyl]-6-éthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-[(4-benzylpiperidin-1-yl)methyl]-6-ethyl-2H-chromen-2-one
4-(4-Benzyl-piperidin-1-ylmethyl)-6-ethyl-chromen-2-one
4-[(4-benzylpiperidin-1-yl)methyl]-6-ethylchromen-2-one
6-ethyl-4-{[4-benzylpiperidyl]methyl}chromen-2-one
850720-73-9 [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: 521.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 165.6±21.0 °C
    Index of Refraction: 1.595
    Molar Refractivity: 107.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 5.49
    ACD/KOC (pH 5.5): 16.47
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 88.70
    ACD/KOC (pH 7.4): 266.31
    Polar Surface Area: 30 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 317.3±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-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):  0.6096
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097109 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 :   8.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -7.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7818
   Biowin2 (Non-Linear Model)     :   0.9362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1580  (months      )
   Biowin4 (Primary Survey Model) :   3.1350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0027
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4235
 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  ): 13.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  4.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3464 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 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    :  9.22E+005
      Log Koc:  5.965 

 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 = 3.759 (BCF = 5741)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+006  hours   (5.301E+004 days)
    Half-Life from Model Lake : 1.388E+007  hours   (5.783E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.0115          0.948        1000       
   Water     3.75            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  53.8            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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