ChemSpider 2D Image | MFCD09038429 | C20H29NO4

MFCD09038429

  • Molecular FormulaC20H29NO4
  • Average mass347.449 Da
  • Monoisotopic mass347.209656 Da
  • ChemSpider ID17345703

More details:

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

1,4-Piperidinedicarboxylic acid, 4-(phenylmethyl)-, 1-(1,1-dimethylethyl) 4-ethyl ester [ACD/Index Name]
167263-10-7 [RN]
1-tert-Butyl 4-ethyl 4-benzylpiperidine-1,4-dicarboxylate
4-(Phenylmethyl)-1,4-piperidinedicarboxylic acid 1-(1,1-dimethylethyl) 4-ethyl ester
4-Benzyl-1,4-pipéridinedicarboxylate de 4-éthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
4-Ethyl 1-(2-methyl-2-propanyl) 4-benzyl-1,4-piperidinedicarboxylate [ACD/IUPAC Name]
4-Ethyl-1-(2-methyl-2-propanyl)-4-benzyl-1,4-piperidindicarboxylat [German] [ACD/IUPAC Name]
Ethyl N-Boc-4-benzylpiperidine-4-carboxylate
MFCD09038429
1-O-tert-butyl 4-O-ethyl 4-benzylpiperidine-1,4-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

673749_ALDRICH [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: 431.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.9±26.8 °C
    Index of Refraction: 1.521
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 911.16
    ACD/KOC (pH 5.5): 4571.70
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 911.16
    ACD/KOC (pH 7.4): 4571.70
    Polar Surface Area: 56 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 315.5±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-006  (Modified Grain method)
    Subcooled liquid VP: 1.86E-005 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):  0.229
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.232E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6507
   Biowin2 (Non-Linear Model)     :   0.8903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0478  (months      )
   Biowin4 (Primary Survey Model) :   3.3985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2293
   Biowin6 (MITI Non-Linear Model):   0.1287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8136
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 13.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  6.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9158 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.959E+004
      Log Koc:  4.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.310 (BCF = 2042)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.996E+006  hours   (2.915E+005 days)
    Half-Life from Model Lake : 7.632E+007  hours   (3.18E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.000586        8.3          1000       
   Water     5.3             1.44e+003    1000       
   Soil      69.3            2.88e+003    1000       
   Sediment  25.4            1.3e+004     0          
     Persistence Time: 3.78e+003 hr

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