ChemSpider 2D Image | Pheneridine | C22H27NO2

Pheneridine

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID2294381

More details:






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

1-(2-Phenylethyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester
2UG271VI0Z
469-80-7 [RN]
4-Phényl-1-(2-phényléthyl)-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 4-phenyl-1-(2-phenylethyl)-, ethyl ester [ACD/Index Name]
597
Ethyl 4-phenyl-1-(2-phenylethyl)-4-piperidinecarboxylate [ACD/IUPAC Name]
ethyl 4-phenyl-1-(2-phenylethyl)piperidine-4-carboxylate
Ethyl-4-phenyl-1-(2-phenylethyl)-4-piperidincarboxylat [German] [ACD/IUPAC Name]
Pheneridine [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 444.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 135.9±19.6 °C
Index of Refraction: 1.555
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 7.88
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 63.19
ACD/KOC (pH 7.4): 316.14
Polar Surface Area: 30 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 312.5±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  3.998
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1116 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 :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.985E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.9259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0959  (months      )
   Biowin4 (Primary Survey Model) :   3.0896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2393
   Biowin6 (MITI Non-Linear Model):   0.0903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5485
 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):  0.000264 Pa (1.98E-006 mm Hg)
  Log Koa (Koawin est  ): 12.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.291 
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8295 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.83E+005
      Log Koc:  5.452 

 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 = 3.153 (BCF = 1423)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+006  hours   (4.351E+004 days)
    Half-Life from Model Lake : 1.139E+007  hours   (4.747E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.00535         2.28         1000       
   Water     6.47            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  19.7            1.3e+004     0          
     Persistence Time: 3.28e+003 hr




                    

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