ChemSpider 2D Image | 2-[(4-Benzyl-1-piperidinyl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one | C19H23NO4

2-[(4-Benzyl-1-piperidinyl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID1073888

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

2-[(4-Benzyl-1-piperidinyl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-[(4-Benzyl-1-piperidinyl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one [ACD/IUPAC Name]
2-[(4-Benzyl-1-pipéridinyl)méthyl]-3-hydroxy-6-(hydroxyméthyl)-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 3-hydroxy-6-(hydroxymethyl)-2-[[4-(phenylmethyl)-1-piperidinyl]methyl]- [ACD/Index Name]
2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
2-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
2-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
2-[(4-benzylpiperidino)methyl]-3-hydroxy-6-(hydroxymethyl)-4H-pyran-4-one
380426-92-6 [RN]
3-hydroxy-6-(hydroxymethyl)-2-{[4-benzylpiperidyl]methyl}pyran-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000043716 [DBID]
SMR000020728 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 537.4±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: 278.8±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.22
    Polar Surface Area: 70 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 259.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-013  (Modified Grain method)
    Subcooled liquid VP: 3.45E-011 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):  165.7
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  460.51 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.292E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -9.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5452
   Biowin2 (Non-Linear Model)     :   0.0406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2706
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4653
 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):  4.6E-009 Pa (3.45E-011 mm Hg)
  Log Koa (Koawin est  ): 11.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  652 
       Octanol/air (Koa) model:  0.0285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.9483 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.180 (BCF = 1.512)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.158E+007  hours   (2.149E+006 days)
    Half-Life from Model Lake : 5.627E+008  hours   (2.345E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.0659          1.27         1000       
   Water     29.9            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 859 hr

    Click to predict properties on the Chemicalize site


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