ChemSpider 2D Image | 3-(4-Methyl-benzyl)-piperidine-1,3-dicarboxylic acid 1-tert-Butyl ester | C19H27NO4

3-(4-Methyl-benzyl)-piperidine-1,3-dicarboxylic acid 1-tert-Butyl ester

  • Molecular FormulaC19H27NO4
  • Average mass333.422 Da
  • Monoisotopic mass333.194000 Da
  • ChemSpider ID3778813

More details:

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

1-(1,1-Dimethylethyl) 3-[(4-methylphenyl)methyl]-1,3-piperidinedicarboxylate
1,3-Piperidinedicarboxylic acid, 3-[(4-methylphenyl)methyl]-, 1-(1,1-dimethylethyl) ester [ACD/Index Name]
3-(4-Methylbenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-piperidincarbonsäure [German] [ACD/IUPAC Name]
3-(4-Methylbenzyl)-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-3-piperidinecarboxylic acid [ACD/IUPAC Name]
3-(4-Methyl-benzyl)-piperidine-1,3-dicarboxylic acid 1-tert-Butyl ester
887344-23-2 [RN]
Acide 3-(4-méthylbenzyl)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-3-pipéridinecarboxylique [French] [ACD/IUPAC Name]
[887344-23-2] [RN]
1-(tert-Butoxycarbonyl)-3-(4-methylbenzyl)piperidine-3-carboxylic acid

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


    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 470.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 238.5±26.8 °C
    Index of Refraction: 1.543
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 38.80
    ACD/KOC (pH 5.5): 233.22
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.70
    Polar Surface Area: 67 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 290.0±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) =  4.98
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  435.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  182.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.59E-008  (Modified Grain method)
        Subcooled liquid VP: 1.13E-006 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):  1.085
           log Kow used: 4.98 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  12.97 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.05E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.047E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.98  (KowWin est)
      Log Kaw used:  -10.781  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.761
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4825
       Biowin2 (Non-Linear Model)     :   0.0858
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2063  (months      )
       Biowin4 (Primary Survey Model) :   3.5019  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0919
       Biowin6 (MITI Non-Linear Model):   0.0439
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2397
     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):  0.000151 Pa (1.13E-006 mm Hg)
      Log Koa (Koawin est  ): 15.761
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0199 
           Octanol/air (Koa) model:  1.42E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.418 
           Mackay model           :  0.614 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.2666 E-12 cm3/molecule-sec
          Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.105 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3215
          Log Koc:  3.507 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.522E-017  L/mol-sec
      Kb Half-Life at pH 8: 8.709E+014  years  
      Kb Half-Life at pH 7: 8.709E+015  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 4.98 (estimated)
     Volatilization from Water:
        Henry LC:  4.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.64E+009  hours   (1.1E+008 days)
        Half-Life from Model Lake :  2.88E+010  hours   (1.2E+009 days)
     Removal In Wastewater Treatment:
        Total removal:              77.06  percent
        Total biodegradation:        0.67  percent
        Total sludge adsorption:    76.38  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       3.12e-006       8.21         1000       
       Water     6.23            1.44e+003    1000       
       Soil      75.6            2.88e+003    1000       
       Sediment  18.2            1.3e+004     0          
         Persistence Time: 3.48e+003 hr

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