ChemSpider 2D Image | benzethidine | C23H29NO3

benzethidine

  • Molecular FormulaC23H29NO3
  • Average mass367.481 Da
  • Monoisotopic mass367.214752 Da
  • ChemSpider ID56290

More details:






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

1-[2-(Benzyloxy)éthyl]-4-phényl-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3691-78-9 [RN]
4-Piperidinecarboxylic acid, 4-phenyl-1-[2-(phenylmethoxy)ethyl]-, ethyl ester [ACD/Index Name]
922
bencetidina [Spanish] [INN]
benzethidine [INN]
benzéthidine [French] [INN]
benzethidinum [Latin] [INN]
Ethyl 1-[2-(benzyloxy)ethyl]-4-phenyl-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 1-[2-(benzyloxy)ethyl]-4-phenylpiperidine-4-carboxylate
More...

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

BRN 0334584 [DBID]
DEA No. 9606 [DBID]
NIH 7574 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2855 (estimated with error: 89) NIST Spectra mainlib_248309
    • Retention Index (Normal Alkane):

      2695 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 3691789; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2680 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 3691789; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 467.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.7±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 8.87
ACD/KOC (pH 5.5): 40.88
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 417.50
ACD/KOC (pH 7.4): 1925.09
Polar Surface Area: 39 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 335.4±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  7.655
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.338E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -9.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2664
   Biowin2 (Non-Linear Model)     :   0.1293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0957  (months      )
   Biowin4 (Primary Survey Model) :   3.1051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2009
   Biowin6 (MITI Non-Linear Model):   0.0545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6653
 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):  6.89E-005 Pa (5.17E-007 mm Hg)
  Log Koa (Koawin est  ): 13.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0435 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.611 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1036 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.238E+004
      Log Koc:  4.719 

 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 = 2.735 (BCF = 543.5)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.276E+007  hours   (3.865E+006 days)
    Half-Life from Model Lake : 1.012E+009  hours   (4.216E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.000165        1.78         1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  7               1.3e+004     0          
     Persistence Time: 3.07e+003 hr




                    

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