ChemSpider 2D Image | 4-(Ethoxycarbonyl)-1-methyl-4-phenylpiperidinium | C15H22NO2

4-(Ethoxycarbonyl)-1-methyl-4-phenylpiperidinium

  • Molecular FormulaC15H22NO2
  • Average mass248.340 Da
  • Monoisotopic mass248.164505 Da
  • ChemSpider ID21240235

  • Charge - Charge

More details:

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

4-(Ethoxycarbonyl)-1-methyl-4-phenylpiperidinium [ACD/IUPAC Name]
4-(Ethoxycarbonyl)-1-methyl-4-phenylpiperidinium [German] [ACD/IUPAC Name]
4-(Éthoxycarbonyl)-1-méthyl-4-phénylpipéridinium [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-methyl-4-phenyl-, ethyl ester, conjugate acid [ACD/Index Name]
4-(ethoxycarbonyl)-1-methyl-4-phenylpiperidin-1-ium
4-Ethoxycarbonyl-1-methyl-4-phenyl-piperidinium
pethidine(1+)
  • Miscellaneous

    • Chemical Class:

      An ammonium ion derivative that is the conjugate acid of pethidine, obtained from the protonation of the piperidine moiety. It is the major microspecies at pH 7.3. ChEBI CHEBI:149471

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

Density:
Boiling Point: 328.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 111.6±18.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.75
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 11.46
ACD/KOC (pH 7.4): 137.29
Polar Surface Area: 31 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.03
    Log Kow (Exper. database match) =  2.72
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-007  (Modified Grain method)
    MP  (exp database):  270 deg C
    Subcooled liquid VP: 0.000416 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):  1185
       log Kow used: 2.72 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6550 mg/L (25 deg C)
        Exper. Ref:  ROY,SD & FLYNN,GL (1988)
     Water Sol (Exper. database match) =  3220 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  763.93 mg/L
    Wat Sol (Exper. database match) =  6550.00
       Exper. Ref:  ROY,SD & FLYNN,GL (1988)
    Wat Sol (Exper. database match) =  3220.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.315E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (exp database)
  Log Kaw used:  -6.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5429
   Biowin2 (Non-Linear Model)     :   0.8067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4731
   Biowin6 (MITI Non-Linear Model):   0.3557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2733
 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):  0.0555 Pa (0.000416 mm Hg)
  Log Koa (Koawin est  ): 9.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-005 
       Octanol/air (Koa) model:  0.000328 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00431 
       Octanol/air (Koa) model:  0.0256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4164 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3641
      Log Koc:  3.561 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.394 (BCF = 24.8)
       log Kow used: 2.72 (expkow database)

 Volatilization from Water:
    Henry LC:  9.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.582E+004  hours   (3992 days)
    Half-Life from Model Lake : 1.045E+006  hours   (4.356E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.0512          2.64         1000       
   Water     17.1            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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