ChemSpider 2D Image | 4-Anilino-1-benzyl-4-cyanopiperidine | C19H21N3

4-Anilino-1-benzyl-4-cyanopiperidine

  • Molecular FormulaC19H21N3
  • Average mass291.390 Da
  • Monoisotopic mass291.173553 Da
  • ChemSpider ID63591

More details:

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

1-benzyl-4-(phenylamino)piperidine-4-carbonitrile
213-533-0 [EINECS]
4-(Phenylamino)-1-(phenylmethyl)-4-piperidinecarbonitrile
4-Anilino-1-benzyl-4-cyanopiperidine
4-Anilino-1-benzyl-4-piperidincarbonitril [German] [ACD/IUPAC Name]
4-Anilino-1-benzyl-4-piperidinecarbonitrile [ACD/IUPAC Name]
4-Anilino-1-benzyl-4-pipéridinecarbonitrile [French] [ACD/IUPAC Name]
4-Anilino-1-benzylpiperidine-4-carbonitrile
4-Piperidinecarbonitrile, 4-(phenylamino)-1-(phenylmethyl)- [ACD/Index Name]
968-86-5 [RN]
More...

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

MFCD00086217 [DBID]
A0707/0032987 [DBID]
AE-641/30110029 [DBID]
EU-0099857 [DBID]
NSC73005 [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: 471.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.9±28.7 °C
Index of Refraction: 1.620
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 33.31
ACD/KOC (pH 5.5): 289.95
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.44
ACD/KOC (pH 7.4): 1100.63
Polar Surface Area: 39 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 254.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  76.1
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -11.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5491
   Biowin2 (Non-Linear Model)     :   0.7790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9150  (months      )
   Biowin4 (Primary Survey Model) :   2.8221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1526
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8561
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 15.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.3834 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.331E+004
      Log Koc:  4.367 

 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 = 2.006 (BCF = 101.3)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+010  hours   (5.816E+008 days)
    Half-Life from Model Lake : 1.523E+011  hours   (6.345E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       6.21e-007       1.75         1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.81            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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