ChemSpider 2D Image | 1-Benzyl-4-cyanomethylpiperidine-4-carbonitrile | C15H17N3

1-Benzyl-4-cyanomethylpiperidine-4-carbonitrile

  • Molecular FormulaC15H17N3
  • Average mass239.316 Da
  • Monoisotopic mass239.142242 Da
  • ChemSpider ID16461826

More details:

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

1-Benzyl-4-(cyanmethyl)-4-piperidincarbonitril [German] [ACD/IUPAC Name]
1-Benzyl-4-(cyanomethyl)-4-piperidinecarbonitrile [ACD/IUPAC Name]
1-Benzyl-4-(cyanométhyl)-4-pipéridinecarbonitrile [French] [ACD/IUPAC Name]
1-Benzyl-4-(cyanomethyl)piperidine-4-carbonitrile
1-Benzyl-4-cyanomethylpiperidine-4-carbonitrile
4-Piperidineacetonitrile, 4-cyano-1-(phenylmethyl)- [ACD/Index Name]
86945-27-9 [RN]
(4'-Pentyl-[1,1'-biphenyl]-4-yl)boronic acid
[86945-27-9] [RN]
1-BENZYL-4-CYANOMETHYL-PIPERIDINE-4-CARBONITRILE
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 423.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 187.6±15.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 70.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 2.56
    ACD/KOC (pH 5.5): 40.54
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.04
    ACD/KOC (pH 7.4): 237.85
    Polar Surface Area: 51 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 53.0±5.0 dyne/cm
    Molar Volume: 213.5±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  7379
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10262 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -10.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9865
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0606  (months      )
   Biowin4 (Primary Survey Model) :   2.9355  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2400
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2934
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 12.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9437 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.57E+004
      Log Koc:  4.196 

 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 = 0.479 (BCF = 3.014)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.303E+009  hours   (5.43E+007 days)
    Half-Life from Model Lake : 1.422E+010  hours   (5.924E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       6.89e-006       2.47         1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement