ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-1-benzyl-6-oxo-3-piperidinecarboxylic acid | C20H19NO5

2-(1,3-Benzodioxol-5-yl)-1-benzyl-6-oxo-3-piperidinecarboxylic acid

  • Molecular FormulaC20H19NO5
  • Average mass353.369 Da
  • Monoisotopic mass353.126312 Da
  • ChemSpider ID21267949

More details:

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

2-(1,3-Benzodioxol-5-yl)-1-benzyl-6-oxo-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-1-benzyl-6-oxo-3-piperidinecarboxylic acid [ACD/IUPAC Name]
2-(benzo[d][1,3]dioxol-5-yl)-1-benzyl-6-oxopiperidine-3-carboxylic acid
3-Piperidinecarboxylic acid, 2-(1,3-benzodioxol-5-yl)-6-oxo-1-(phenylmethyl)- [ACD/Index Name]
96939-58-1 [RN]
Acide 2-(1,3-benzodioxol-5-yl)-1-benzyl-6-oxo-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
[96939-58-1] [RN]
2-(1,3-Benzodioxol-5-yl)-1-benzyl-3-carboxy-6-oxopiperidine, 5-(1-Benzyl-3-carboxy-6-oxopiperidin-2-yl)-1,3-benzodioxole
2-(1,3-Benzodioxol-5-yl)-1-benzyl-3-carboxy-6-oxopiperidine; 5-(1-Benzyl-3-carboxy-6-oxopiperidin-2-yl)-1,3-benzodioxole
2-(1,3-benzodioxol-5-yl)-1-benzyl-6-oxo-3-piperidinecarboxylicacid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 605.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 319.8±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 16.72
    ACD/LogD (pH 7.4): -0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 259.9±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.28E-009 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):  17.2
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2606 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -16.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2541
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6344  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0880  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4310
   Biowin6 (MITI Non-Linear Model):   0.2090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0291
 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):  3.04E-007 Pa (2.28E-009 mm Hg)
  Log Koa (Koawin est  ): 18.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87 
       Octanol/air (Koa) model:  2.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8396 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1748
      Log Koc:  3.243 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.664E+014  hours   (1.943E+013 days)
    Half-Life from Model Lake : 5.088E+015  hours   (2.12E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       1.09e-008       2.92         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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