ChemSpider 2D Image | 1-Benzyl-4-phenyl-4-piperidinecarbonitrile | C19H20N2

1-Benzyl-4-phenyl-4-piperidinecarbonitrile

  • Molecular FormulaC19H20N2
  • Average mass276.375 Da
  • Monoisotopic mass276.162659 Da
  • ChemSpider ID166223

More details:

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

1-Benzyl-4-phenyl-4-piperidincarbonitril [German] [ACD/IUPAC Name]
1-Benzyl-4-phenyl-4-piperidinecarbonitrile [ACD/IUPAC Name]
1-Benzyl-4-phényl-4-pipéridinecarbonitrile [French] [ACD/IUPAC Name]
1-Benzyl-4-phenylpiperidine-4-carbonitrile
4-Piperidinecarbonitrile, 4-phenyl-1-(phenylmethyl)- [ACD/Index Name]
56243-25-5 [RN]
1-Benzyl-4-cyano-4-phenylpiperidine
1-N-BENZYL-4-CYANO-4-PHENYLPIPERIDINE
4-Phenyl-1-(phenylmethyl)-4-piperidinecarbonitrile
4-phenyl-1-benzylpiperidine-4-carbonitrile
More...

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

AIDS124351 [DBID]
AIDS-124351 [DBID]
NSC 23832 [DBID]
NSC23832 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 430.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 184.3±18.0 °C
Index of Refraction: 1.611
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 75.63
ACD/KOC (pH 5.5): 440.68
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 499.81
ACD/KOC (pH 7.4): 2912.08
Polar Surface Area: 27 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 246.7±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-007  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  61.15
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7900
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0831  (months      )
   Biowin4 (Primary Survey Model) :   2.9521  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0497
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5783
 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):  0.000597 Pa (4.48E-006 mm Hg)
  Log Koa (Koawin est  ): 12.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00502 
       Octanol/air (Koa) model:  0.316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0212 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.04E+005
      Log Koc:  5.017 

 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 = 2.169 (BCF = 147.6)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.543E+006  hours   (3.976E+005 days)
    Half-Life from Model Lake : 1.041E+008  hours   (4.338E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.000585        2.38         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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