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

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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]
1-[(TERT-BUTOXY)CARBONYL]-3-[(4-METHYLPHENYL)METHYL]PIPERIDINE-3-CARBOXYLIC ACID
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
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    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:
       Esters-acid

 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

    Click to predict properties on the Chemicalize site


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