ChemSpider 2D Image | Butyl 4-[3-(4-benzyl-1-piperidinyl)-2,5-dioxo-1-pyrrolidinyl]benzoate | C27H32N2O4

Butyl 4-[3-(4-benzyl-1-piperidinyl)-2,5-dioxo-1-pyrrolidinyl]benzoate

  • Molecular FormulaC27H32N2O4
  • Average mass448.554 Da
  • Monoisotopic mass448.236206 Da
  • ChemSpider ID3779080

More details:

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

4-[3-(4-Benzyl-1-pipéridinyl)-2,5-dioxo-1-pyrrolidinyl]benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2,5-dioxo-3-[4-(phenylmethyl)-1-piperidinyl]-1-pyrrolidinyl]-, butyl ester [ACD/Index Name]
Butyl 4-[3-(4-benzyl-1-piperidinyl)-2,5-dioxo-1-pyrrolidinyl]benzoate [ACD/IUPAC Name]
Butyl-4-[3-(4-benzyl-1-piperidinyl)-2,5-dioxo-1-pyrrolidinyl]benzoat [German] [ACD/IUPAC Name]
361999-36-2 [RN]
4-[3-(4-Benzyl-piperidin-1-yl)-2,5-dioxo-pyrrolidin-1-yl]-benzoic acid butyl ester
butyl 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 645.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.4±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 126.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 93.77
    ACD/KOC (pH 5.5): 425.42
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1116.15
    ACD/KOC (pH 7.4): 5063.83
    Polar Surface Area: 67 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 373.8±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-014  (Modified Grain method)
    Subcooled liquid VP: 7.02E-012 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):  0.2246
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.022E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7941
   Biowin2 (Non-Linear Model)     :   0.9379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0730
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6699
 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):  9.36E-010 Pa (7.02E-012 mm Hg)
  Log Koa (Koawin est  ): 14.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+003 
       Octanol/air (Koa) model:  86.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9023 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.212E+005
      Log Koc:  5.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.126E-001  L/mol-sec
  Kb Half-Life at pH 8:      71.217  days   
  Kb Half-Life at pH 7:       1.950  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.754 (BCF = 567.6)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.768E+008  hours   (2.403E+007 days)
    Half-Life from Model Lake : 6.292E+009  hours   (2.622E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0619          1.78         1000       
   Water     14.7            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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