ChemSpider 2D Image | 3-[(1-benzyl-4-piperidyl)oxy]propanenitrile | C15H20N2O

3-[(1-benzyl-4-piperidyl)oxy]propanenitrile

  • Molecular FormulaC15H20N2O
  • Average mass244.332 Da
  • Monoisotopic mass244.157562 Da
  • ChemSpider ID2073491

More details:






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

175203-64-2 [RN]
3-[(1-Benzyl-4-piperidinyl)oxy]propanenitrile [ACD/IUPAC Name]
3-[(1-Benzyl-4-pipéridinyl)oxy]propanenitrile [French] [ACD/IUPAC Name]
3-[(1-Benzyl-4-piperidinyl)oxy]propannitril [German] [ACD/IUPAC Name]
3-[(1-benzyl-4-piperidyl)oxy]propanenitrile
3-[(1-benzylpiperidin-4-yl)oxy]propanenitrile
3-[[1-(Phenylmethyl)-4-piperidinyl]oxy]propanenitrile
Propanenitrile, 3-[[1-(phenylmethyl)-4-piperidinyl]oxy]- [ACD/Index Name]
[175203-64-2] [RN]
3-((1-Benzylpiperidin-4-yl)oxy)propanenitrile
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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: 393.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.7±26.5 °C
    Index of Refraction: 1.549
    Molar Refractivity: 71.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.74
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 5.77
    ACD/KOC (pH 7.4): 85.61
    Polar Surface Area: 36 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 45.9±5.0 dyne/cm
    Molar Volume: 226.2±5.0 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) =  1.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  368.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  127.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.62E-006  (Modified Grain method)
        Subcooled liquid VP: 4.84E-005 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):  4235
           log Kow used: 1.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10007 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.96E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.507E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.78  (KowWin est)
      Log Kaw used:  -9.096  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.876
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5137
       Biowin2 (Non-Linear Model)     :   0.5817
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3354  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1372  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1491
       Biowin6 (MITI Non-Linear Model):   0.0436
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1509
     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):  0.00645 Pa (4.84E-005 mm Hg)
      Log Koa (Koawin est  ): 10.876
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000465 
           Octanol/air (Koa) model:  0.0185 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0165 
           Mackay model           :  0.0359 
           Octanol/air (Koa) model:  0.596 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 122.9339 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.044 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0262 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  969.6
          Log Koc:  2.987 
    
     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 = 0.672 (BCF = 4.695)
           log Kow used: 1.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.669E+007  hours   (1.946E+006 days)
        Half-Life from Model Lake : 5.094E+008  hours   (2.122E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.09  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.99  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       0.000207        2.09         1000       
       Water     27.3            900          1000       
       Soil      72.6            1.8e+003     1000       
       Sediment  0.0841          8.1e+003     0          
         Persistence Time: 1.31e+003 hr
    
    
    
    
                        

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