ChemSpider 2D Image | tert-Butyl 4-phenylpiperidine-1-carboxylate | C16H23NO2

tert-Butyl 4-phenylpiperidine-1-carboxylate

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID8191384

More details:

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

123387-49-5 [RN]
1-Piperidinecarboxylic acid, 4-phenyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-phenyl-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-phenyl-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-Phényl-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl 4-phenylpiperidine-1-carboxylate
[123387-49-5] [RN]
190723-12-7 [RN]
1-n-boc-4-phenylpiperidine
3-Iodopyridin-2(1H)-one
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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: 1.0±0.1 g/cm3
    Boiling Point: 359.7±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.4±24.8 °C
    Index of Refraction: 1.522
    Molar Refractivity: 75.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 418.03
    ACD/KOC (pH 5.5): 2617.36
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 418.03
    ACD/KOC (pH 7.4): 2617.36
    Polar Surface Area: 30 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 248.9±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00029 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):  1.894
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6618 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.915E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -5.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7015
   Biowin2 (Non-Linear Model)     :   0.7231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0702
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5573
 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):  0.0387 Pa (0.00029 mm Hg)
  Log Koa (Koawin est  ): 10.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-005 
       Octanol/air (Koa) model:  0.00847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00279 
       Mackay model           :  0.00617 
       Octanol/air (Koa) model:  0.404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8212 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.294E+004
      Log Koc:  4.112 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.936 (BCF = 863.9)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+004  hours   (1060 days)
    Half-Life from Model Lake : 2.777E+005  hours   (1.157E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.128           8.33         1000       
   Water     11.4            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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