ChemSpider 2D Image | Ethylphenidate | C15H21NO2

Ethylphenidate

  • Molecular FormulaC15H21NO2
  • Average mass247.333 Da
  • Monoisotopic mass247.157227 Da
  • ChemSpider ID2338571

More details:






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

2-Piperidineacetic acid, α-phenyl-, ethyl ester [ACD/Index Name]
57413-43-1 [RN]
Ethyl phenyl(2-piperidinyl)acetate [ACD/IUPAC Name]
Ethylphenidate [Wiki]
Ethyl-phenyl(2-piperidinyl)acetat [German] [ACD/IUPAC Name]
Phényl(2-pipéridinyl)acétate d'éthyle [French] [ACD/IUPAC Name]
[57413-43-1]
2-Piperidineaceticacid, a-phenyl-, ethyl ester
CHEMBL534479
Ethyl 2-phenyl-2-(piperidin-2-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

984DG861KD [DBID]
UNII:984DG861KD [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 343.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.3±20.9 °C
Index of Refraction: 1.520
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.72
Polar Surface Area: 38 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 234.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000168 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):  400.4
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  787.08 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 :   5.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -6.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1406
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7644  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5258
   Biowin6 (MITI Non-Linear Model):   0.4196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3507
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 9.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  0.00192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.2463 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5740
      Log Koc:  3.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.999E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.441  years  
  Kb Half-Life at pH 7:      24.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.819 (BCF = 65.97)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.585E+005  hours   (6604 days)
    Half-Life from Model Lake : 1.729E+006  hours   (7.204E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0703          2.29         1000       
   Water     19              360          1000       
   Soil      80.4            720          1000       
   Sediment  0.533           3.24e+003    0          
     Persistence Time: 645 hr




                    

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