ChemSpider 2D Image | Ethyl 1-(3,4,5-trimethoxybenzoyl)-3-piperidinecarboxylate | C18H25NO6

Ethyl 1-(3,4,5-trimethoxybenzoyl)-3-piperidinecarboxylate

  • Molecular FormulaC18H25NO6
  • Average mass351.394 Da
  • Monoisotopic mass351.168182 Da
  • ChemSpider ID2177991

More details:






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

1-(3,4,5-Triméthoxybenzoyl)-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1-(3,4,5-Trimethoxy-benzoyl)-piperidine-3-carboxylic acid ethyl ester
3-Piperidinecarboxylic acid, 1-(3,4,5-trimethoxybenzoyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-(3,4,5-trimethoxybenzoyl)-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxylate
Ethyl-1-(3,4,5-trimethoxybenzoyl)-3-piperidincarboxylat [German] [ACD/IUPAC Name]
349441-88-9 [RN]
ethyl 1-[(3,4,5-trimethoxyphenyl)carbonyl]piperidine-3-carboxylate
MFCD00248174

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

BAS 03033800 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 501.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.2±30.1 °C
Index of Refraction: 1.523
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.07
ACD/KOC (pH 5.5): 329.04
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.07
ACD/KOC (pH 7.4): 329.04
Polar Surface Area: 74 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 300.7±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  283.6
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -12.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3603
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3343  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0065  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8816
   Biowin6 (MITI Non-Linear Model):   0.7765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0503
 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):  7.4E-005 Pa (5.55E-007 mm Hg)
  Log Koa (Koawin est  ): 14.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0405 
       Octanol/air (Koa) model:  30.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.594 
       Mackay model           :  0.764 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.7757 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  969.2
      Log Koc:  2.986 

 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 = 0.500 (BCF = 3.163)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.524E+011  hours   (6.351E+009 days)
    Half-Life from Model Lake : 1.663E+012  hours   (6.929E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.4e-007        2.16         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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