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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