ChemSpider 2D Image | 4-[(4-Benzyl-1-piperidinyl)methyl]-7-hydroxy-8-methyl-2H-chromen-2-one | C23H25NO3

4-[(4-Benzyl-1-piperidinyl)methyl]-7-hydroxy-8-methyl-2H-chromen-2-one

  • Molecular FormulaC23H25NO3
  • Average mass363.449 Da
  • Monoisotopic mass363.183441 Da
  • ChemSpider ID4617304

More details:

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

2H-1-Benzopyran-2-one, 7-hydroxy-8-methyl-4-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-7-hydroxy-8-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-[(4-Benzyl-1-piperidinyl)methyl]-7-hydroxy-8-methyl-2H-chromen-2-one [ACD/IUPAC Name]
4-[(4-Benzyl-1-pipéridinyl)méthyl]-7-hydroxy-8-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-[(4-benzylpiperidin-1-yl)methyl]-7-hydroxy-8-methyl-2H-chromen-2-one
piperidinium, 1-[(7-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]-4-(phenylmethyl)-, inner salt
4-((4-benzylpiperidin-1-yl)methyl)-7-hydroxy-8-methyl-2H-chromen-2-one
4-(4-Benzyl-piperidin-1-ylmethyl)-7-hydroxy-8-methyl-chromen-2-one
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-2-oxochromen-7-olate
4-[(4-benzylpiperidin-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 547.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 284.6±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 2.77
    ACD/KOC (pH 5.5): 10.45
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 52.10
    ACD/KOC (pH 7.4): 196.44
    Polar Surface Area: 50 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 299.2±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-012  (Modified Grain method)
    Subcooled liquid VP: 6.15E-010 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):  15.22
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5576 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -11.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8967
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2101  (months      )
   Biowin4 (Primary Survey Model) :   3.1718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1442
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4177
 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):  8.2E-008 Pa (6.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  5.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.7885 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.053E+005
      Log Koc:  5.906 

 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 = 3.011 (BCF = 1026)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.627E+010  hours   (6.78E+008 days)
    Half-Life from Model Lake : 1.775E+011  hours   (7.396E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.000587        0.838        1000       
   Water     6.9             1.44e+003    1000       
   Soil      78.9            2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


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