ChemSpider 2D Image | 3-(4-Benzyl-1-piperidinyl)-3-oxopropanenitrile | C15H18N2O

3-(4-Benzyl-1-piperidinyl)-3-oxopropanenitrile

  • Molecular FormulaC15H18N2O
  • Average mass242.316 Da
  • Monoisotopic mass242.141907 Da
  • ChemSpider ID1261155

More details:






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

1-Piperidinepropanenitrile, β-oxo-4-(phenylmethyl)- [ACD/Index Name]
3-(4-Benzyl-1-piperidinyl)-3-oxopropanenitrile [ACD/IUPAC Name]
3-(4-Benzyl-1-pipéridinyl)-3-oxopropanenitrile [French] [ACD/IUPAC Name]
3-(4-Benzyl-1-piperidinyl)-3-oxopropannitril [German] [ACD/IUPAC Name]
[551907-33-6]
3-(4-Benzylpiperidin-1-yl)-3-oxopropanenitrile
3-(4-Benzyl-piperidin-1-yl)-3-oxo-propionitrile
3-oxo-3-[4-benzylpiperidyl]propanenitrile
551907-33-6 [RN]
VS-05827

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

MFCD01353601 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.5±24.0 °C
Index of Refraction: 1.554
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 3.43
ACD/KOC (pH 5.5): 50.42
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 44 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 217.0±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-007  (Modified Grain method)
    Subcooled liquid VP: 9.66E-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):  23.63
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1038.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.162E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -9.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3321
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3157
   Biowin6 (MITI Non-Linear Model):   0.1641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5272
 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):  0.00129 Pa (9.66E-006 mm Hg)
  Log Koa (Koawin est  ): 13.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  4.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0776 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9835 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3284
      Log Koc:  3.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.805 (BCF = 63.78)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.69E+008  hours   (1.537E+007 days)
    Half-Life from Model Lake : 4.025E+009  hours   (1.677E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       2.04e-005       6.94         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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