ChemSpider 2D Image | Ethyl 1-(4-bromobenzyl)-4-piperidinecarboxylate | C15H20BrNO2

Ethyl 1-(4-bromobenzyl)-4-piperidinecarboxylate

  • Molecular FormulaC15H20BrNO2
  • Average mass326.229 Da
  • Monoisotopic mass325.067749 Da
  • ChemSpider ID667420

More details:






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

1-(4-Bromobenzyl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[(4-bromophenyl)methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-bromobenzyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-(4-brombenzyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-(4-Bromo-benzyl)-piperidine-4-carboxylic acid ethyl ester
148729-12-8 [RN]
ethyl 1-(4-bromobenzyl)piperidine-4-carboxylate
Ethyl 1-(4-Bromo-benzyl)-piperidine-4-carboxylate
ethyl 1-[(4-bromophenyl)methyl]piperidine-4-carboxylate
MFCD00810885

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 376.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 181.3±26.5 °C
    Index of Refraction: 1.556
    Molar Refractivity: 79.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 16.42
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 100.59
    ACD/KOC (pH 7.4): 725.70
    Polar Surface Area: 30 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 246.1±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) =  3.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  366.53  (Adapted Stein & Brown method)
        Melting Pt (deg C):  126.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.13E-006  (Modified Grain method)
        Subcooled liquid VP: 5.33E-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):  36.69
           log Kow used: 3.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  116.45 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.83E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.002E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.96  (KowWin est)
      Log Kaw used:  -6.805  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.765
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4508
       Biowin2 (Non-Linear Model)     :   0.1907
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2276  (months      )
       Biowin4 (Primary Survey Model) :   3.1645  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2856
       Biowin6 (MITI Non-Linear Model):   0.1032
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9502
     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):  0.00711 Pa (5.33E-005 mm Hg)
      Log Koa (Koawin est  ): 10.765
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000422 
           Octanol/air (Koa) model:  0.0143 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.015 
           Mackay model           :  0.0327 
           Octanol/air (Koa) model:  0.533 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 102.9473 E-12 cm3/molecule-sec
          Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.247 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6702
          Log Koc:  3.826 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
      Kb Half-Life at pH 8:      12.575  years  
      Kb Half-Life at pH 7:     125.745  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.346 (BCF = 221.7)
           log Kow used: 3.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.761E+005  hours   (1.15E+004 days)
        Half-Life from Model Lake : 3.012E+006  hours   (1.255E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              28.27  percent
        Total biodegradation:        0.31  percent
        Total sludge adsorption:    27.96  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       0.0144          2.49         1000       
       Water     9.57            1.44e+003    1000       
       Soil      87.8            2.88e+003    1000       
       Sediment  2.6             1.3e+004     0          
         Persistence Time: 2.52e+003 hr
    
    
    
    
                        

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