ChemSpider 2D Image | Methyl-4-(N-(tert-butoxycarbonyl)-4-piperidinyloxy)benzoate | C18H25NO5

Methyl-4-(N-(tert-butoxycarbonyl)-4-piperidinyloxy)benzoate

  • Molecular FormulaC18H25NO5
  • Average mass335.395 Da
  • Monoisotopic mass335.173279 Da
  • ChemSpider ID9089893

More details:

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

1,1-Dimethylethyl 4-[4-(methoxycarbonyl)phenoxy]-1-piperidinecarboxylate
1-Piperidinecarboxylic acid, 4-[4-(methoxycarbonyl)phenoxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
281235-00-5 [RN]
2-Methyl-2-propanyl 4-[4-(methoxycarbonyl)phenoxy]-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-[4-(methoxycarbonyl)phenoxy]-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-[4-(Méthoxycarbonyl)phénoxy]-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Methyl-4-(N-(tert-butoxycarbonyl)-4-piperidinyloxy)benzoate
4-(4-Methoxycarbonyl-phenoxy)-piperidine-1-carboxylic acid tert-butyl ester
4-(4-METHOXYCARBONYL-PHENOXY)PIPERIDINE-1-CARBOXYLIC ACID-TERT-BUTYL ESTER
Methyl 4-(N-BOC-piperidin-4-yl-oxy)-benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 446.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 223.9±25.9 °C
    Index of Refraction: 1.525
    Molar Refractivity: 89.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 299.20
    ACD/KOC (pH 5.5): 2060.13
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 299.20
    ACD/KOC (pH 7.4): 2060.13
    Polar Surface Area: 65 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 292.1±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-006  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  2.43
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.084E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7896
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4033
   Biowin6 (MITI Non-Linear Model):   0.2323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2889
 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):  0.00328 Pa (2.46E-005 mm Hg)
  Log Koa (Koawin est  ): 13.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000915 
       Octanol/air (Koa) model:  5.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.032 
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2903 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2491
      Log Koc:  3.396 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.537E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.841  years  
  Kb Half-Life at pH 7:      48.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.450 (BCF = 282.1)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.377E+007  hours   (3.49E+006 days)
    Half-Life from Model Lake : 9.138E+008  hours   (3.808E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       9.51e-005       5.32         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.15            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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