ChemSpider 2D Image | 2-(4-Benzyl-1-piperidinyl)-4,6-dimethylnicotinonitrile | C20H23N3

2-(4-Benzyl-1-piperidinyl)-4,6-dimethylnicotinonitrile

  • Molecular FormulaC20H23N3
  • Average mass305.417 Da
  • Monoisotopic mass305.189209 Da
  • ChemSpider ID2248379

More details:

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

2-(4-Benzyl-1-piperidinyl)-4,6-dimethylnicotinonitril [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperidinyl)-4,6-dimethylnicotinonitrile [ACD/IUPAC Name]
2-(4-Benzyl-1-pipéridinyl)-4,6-diméthylnicotinonitrile [French] [ACD/IUPAC Name]
2-(4-Benzylpiperidin-1-yl)-4,6-dimethylnicotinonitrile
3-Pyridinecarbonitrile, 4,6-dimethyl-2-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
2-(4-benzylpiperidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
4,6-dimethyl-2-[4-benzylpiperidyl]pyridine-3-carbonitrile
4-Benzyl-4',6'-dimethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-3'-carbonitrile
831246-71-0 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 509.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.2±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 92.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 161.07
    ACD/KOC (pH 5.5): 643.97
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1759.75
    ACD/KOC (pH 7.4): 7035.68
    Polar Surface Area: 40 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 53.5±5.0 dyne/cm
    Molar Volume: 270.9±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.07588
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.472E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8414
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7703  (months      )
   Biowin4 (Primary Survey Model) :   2.8344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0753
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2580
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 13.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5358 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.523E+004
      Log Koc:  4.814 

 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 = 3.729 (BCF = 5359)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.008E+006  hours   (2.92E+005 days)
    Half-Life from Model Lake : 7.646E+007  hours   (3.186E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.000784        3.8          1000       
   Water     3.13            1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  42              1.3e+004     0          
     Persistence Time: 4.75e+003 hr

    Click to predict properties on the Chemicalize site


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