ChemSpider 2D Image | Methyl 1-(3,4-dichlorobenzyl)-2,3-dioxo-4-piperidinecarboxylate | C14H13Cl2NO4

Methyl 1-(3,4-dichlorobenzyl)-2,3-dioxo-4-piperidinecarboxylate

  • Molecular FormulaC14H13Cl2NO4
  • Average mass330.163 Da
  • Monoisotopic mass329.022156 Da
  • ChemSpider ID151604

More details:

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

1-(3,4-Dichlorobenzyl)-2,3-dioxo-4-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-((3,4-dichlorophenyl)methyl)-2,3-dioxo-, methyl ester
4-Piperidinecarboxylic acid, 1-[(3,4-dichlorophenyl)methyl]-2,3-dioxo-, methyl ester [ACD/Index Name]
Methyl 1-(3,4-dichlorobenzyl)-2,3-dioxo-4-piperidinecarboxylate [ACD/IUPAC Name]
Methyl-1-(3,4-dichlorbenzyl)-2,3-dioxo-4-piperidincarboxylat [German] [ACD/IUPAC Name]
59954-66-4 [RN]
Methyl-1-(3,4-dichlorobenzyl)hexahydro-2,3-dioxo-4-pyridinecarboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 450.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.1±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.54
ACD/KOC (pH 5.5): 343.89
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.58
ACD/KOC (pH 7.4): 330.37
Polar Surface Area: 64 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 230.3±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-009  (Modified Grain method)
    Subcooled liquid VP: 4.3E-007 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):  1080
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  429.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.202E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6099
   Biowin2 (Non-Linear Model)     :   0.7427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1423  (months      )
   Biowin4 (Primary Survey Model) :   3.4751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2339
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9383
 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):  5.73E-005 Pa (4.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0523 
       Octanol/air (Koa) model:  4.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.654 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7875 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.84
      Log Koc:  1.949 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.091 (BCF = 1.234)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.999E+010  hours   (3.333E+009 days)
    Half-Life from Model Lake : 8.726E+011  hours   (3.636E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.07e-007       8.62         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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