ChemSpider 2D Image | tert-butyl N-(1-benzoylpiperidin-4-yl)carbamate | C17H24N2O3

tert-butyl N-(1-benzoylpiperidin-4-yl)carbamate

  • Molecular FormulaC17H24N2O3
  • Average mass304.384 Da
  • Monoisotopic mass304.178680 Da
  • ChemSpider ID2075026

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

(1-Benzoyl-4-pipéridinyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (1-benzoyl-4-piperidinyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(1-benzoyl-4-piperidinyl)carbamat [German] [ACD/IUPAC Name]
429677-00-9 [RN]
Carbamic acid, N-(1-benzoyl-4-piperidinyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl N-(1-benzoylpiperidin-4-yl)carbamate
carbamic acid, (1-benzoyl-4-piperidinyl)-, 1,1-dimethylethyl ester
KS-6076
MFCD01763531
tert-butyl (1-benzoylpiperidin-4-yl)carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_000356 [DBID]
ZINC00066546 [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: 461.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.7±25.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 85.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.26
    ACD/KOC (pH 5.5): 481.49
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.26
    ACD/KOC (pH 7.4): 481.49
    Polar Surface Area: 59 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 45.8±5.0 dyne/cm
    Molar Volume: 266.9±5.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-007  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  84.61
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  221.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8365
   Biowin2 (Non-Linear Model)     :   0.9215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2355  (months      )
   Biowin4 (Primary Survey Model) :   3.6591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0910
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0043
 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):  0.000624 Pa (4.68E-006 mm Hg)
  Log Koa (Koawin est  ): 11.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00481 
       Octanol/air (Koa) model:  0.0394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.148 
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2384 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3379
      Log Koc:  3.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.226 (BCF = 16.82)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.119E+007  hours   (8.83E+005 days)
    Half-Life from Model Lake : 2.312E+008  hours   (9.633E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.000335        4.73         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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