ChemSpider 2D Image | Ethyl 3-(3-chlorobenzyl)-1-[4-(dimethylamino)-4-oxobutanoyl]-3-piperidinecarboxylate | C21H29ClN2O4

Ethyl 3-(3-chlorobenzyl)-1-[4-(dimethylamino)-4-oxobutanoyl]-3-piperidinecarboxylate

  • Molecular FormulaC21H29ClN2O4
  • Average mass408.919 Da
  • Monoisotopic mass408.181580 Da
  • ChemSpider ID17320045

More details:

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

3-(3-Chlorobenzyl)-1-[4-(diméthylamino)-4-oxobutanoyl]-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 3-[(3-chlorophenyl)methyl]-1-[4-(dimethylamino)-1,4-dioxobutyl]-, ethyl ester [ACD/Index Name]
Ethyl 3-(3-chlorobenzyl)-1-[4-(dimethylamino)-4-oxobutanoyl]-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-3-(3-chlorbenzyl)-1-[4-(dimethylamino)-4-oxobutanoyl]-3-piperidincarboxylat [German] [ACD/IUPAC Name]
ETHYL 3-[(3-CHLOROPHENYL)METHYL]-1-[3-(DIMETHYLCARBAMOYL)PROPANOYL]PIPERIDINE-3-CARBOXYLATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.2±30.1 °C
Index of Refraction: 1.542
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.44
ACD/KOC (pH 5.5): 1229.32
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.44
ACD/KOC (pH 7.4): 1229.32
Polar Surface Area: 67 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 342.0±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  10.66
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.871E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -12.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8357
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8337  (months      )
   Biowin4 (Primary Survey Model) :   3.5103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3719
   Biowin6 (MITI Non-Linear Model):   0.0968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0086
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 14.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  180 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0443 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.782E+004
      Log Koc:  4.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.125E-004  L/mol-sec
  Kb Half-Life at pH 8:     103.346  years  
  Kb Half-Life at pH 7:    1033.456  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.466 (BCF = 29.27)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.507E+010  hours   (2.295E+009 days)
    Half-Life from Model Lake : 6.007E+011  hours   (2.503E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.27e-005       4.66         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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