ChemSpider 2D Image | ETHYL-1-BENZYL-4-PIPERINE CARBOXYLATE | C21H25NO2

ETHYL-1-BENZYL-4-PIPERINE CARBOXYLATE

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID370361

More details:

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

1-Benzyl-4-phényl-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 4-phenyl-1-(phenylmethyl)-, ethyl ester [ACD/Index Name]
59084-08-1 [RN]
Ethyl 1-benzyl-4-phenyl-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 1-benzyl-4-phenylpiperidine-4-carboxylate
Ethyl 4-phenyl-1-(phenylmethyl)-4-piperidinecarboxylate
Ethyl-1-benzyl-4-phenyl-4-piperidincarboxylat [German] [ACD/IUPAC Name]
ETHYL-1-BENZYL-4-PIPERINE CARBOXYLATE
[59084-08-1] [RN]
1-benzyl-4-phenyl-4-piperidinecarboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

59084-08-1, 72216-57-0 [DBID]
AIDS126168 [DBID]
AIDS-126168 [DBID]
CCRIS 4693 [DBID]
NSC 100262 [DBID]
NSC100262 [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: 425.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 133.0±19.6 °C
    Index of Refraction: 1.568
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 7.80
    ACD/KOC (pH 5.5): 46.76
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 268.30
    ACD/KOC (pH 7.4): 1609.50
    Polar Surface Area: 30 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 292.6±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-007  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  8.22
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6689 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 :   7.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.837E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -7.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6347
   Biowin2 (Non-Linear Model)     :   0.8954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2017  (months      )
   Biowin4 (Primary Survey Model) :   3.1784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2316
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4601
 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):  0.000509 Pa (3.82E-006 mm Hg)
  Log Koa (Koawin est  ): 12.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6829 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.534E+005
      Log Koc:  5.186 

 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 = 2.946 (BCF = 884.1)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+006  hours   (5.654E+004 days)
    Half-Life from Model Lake :  1.48E+007  hours   (6.168E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00381         2.34         1000       
   Water     7.3             1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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