ChemSpider 2D Image | Ethyl 1-[(3,4-dimethoxyphenyl)acetyl]-3-piperidinecarboxylate | C18H25NO5

Ethyl 1-[(3,4-dimethoxyphenyl)acetyl]-3-piperidinecarboxylate

  • Molecular FormulaC18H25NO5
  • Average mass335.395 Da
  • Monoisotopic mass335.173279 Da
  • ChemSpider ID2178444

More details:

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

1-[2-(3,4-Diméthoxyphényl)acétyl]-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid, 1-[2-(3,4-dimethoxyphenyl)acetyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-[(3,4-dimethoxyphenyl)acetyl]-3-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-[(3,4-dimethoxyphenyl)acetyl]piperidine-3-carboxylate
Ethyl-1-[(3,4-dimethoxyphenyl)acetyl]-3-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxy-phenyl)-acetyl]-piperidine-3-carboxylic acid ethyl ester
3-piperidinecarboxylic acid, 1-[(3,4-dimethoxyphenyl)acetyl]-, ethyl ester
ethyl 1-[2-(3,4-dimethoxyphenyl)acetyl]-3-piperidinecarboxylate
MFCD02862201

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

MLS000062274 [DBID]
SMR000071084 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 484.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 246.8±28.7 °C
Index of Refraction: 1.524
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.91
ACD/KOC (pH 5.5): 386.80
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.91
ACD/KOC (pH 7.4): 386.80
Polar Surface Area: 65 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 291.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  102.9
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2907
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6861
   Biowin6 (MITI Non-Linear Model):   0.5892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2653
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3987 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1342
      Log Koc:  3.128 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.984 (BCF = 9.636)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.157E+010  hours   (8.989E+008 days)
    Half-Life from Model Lake : 2.354E+011  hours   (9.807E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       8.7e-007        3.27         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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