ChemSpider 2D Image | Ethyl 1-[(4-chloro-3-methylphenoxy)acetyl]-4-piperidinecarboxylate | C17H22ClNO4

Ethyl 1-[(4-chloro-3-methylphenoxy)acetyl]-4-piperidinecarboxylate

  • Molecular FormulaC17H22ClNO4
  • Average mass339.814 Da
  • Monoisotopic mass339.123749 Da
  • ChemSpider ID772054

More details:

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

1-[2-(4-Chloro-3-méthylphénoxy)acétyl]-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[2-(4-chloro-3-methylphenoxy)acetyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(4-chloro-3-methylphenoxy)acetyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-[(4-chlor-3-methylphenoxy)acetyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
4-piperidinecarboxylic acid, 1-[(4-chloro-3-methylphenoxy)acetyl]-, ethyl ester
ETHYL 1-[2-(4-CHLORO-3-METHYLPHENOXY)ACETYL]PIPERIDINE-4-CARBOXYLATE

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

ZINC00455277 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 491.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.2±28.7 °C
Index of Refraction: 1.538
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.03
ACD/KOC (pH 5.5): 1533.24
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.03
ACD/KOC (pH 7.4): 1533.24
Polar Surface Area: 56 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 279.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  11.56
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.980E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -9.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9743
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1946  (months      )
   Biowin4 (Primary Survey Model) :   3.6351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6296
   Biowin6 (MITI Non-Linear Model):   0.3808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9105
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  2.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6178 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2914
      Log Koc:  3.465 

 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 = 1.816 (BCF = 65.44)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.453E+008  hours   (1.022E+007 days)
    Half-Life from Model Lake : 2.676E+009  hours   (1.115E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       3.69e-005       5.07         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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