ChemSpider 2D Image | 1-(3-Amino-2-Pyridyl)-4-Phenyl-Piperidine | C16H19N3

1-(3-Amino-2-Pyridyl)-4-Phenyl-Piperidine

  • Molecular FormulaC16H19N3
  • Average mass253.342 Da
  • Monoisotopic mass253.157898 Da
  • ChemSpider ID89006

More details:

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

1-(3-Amino-2-Pyridyl)-4-Phenyl-Piperidine
2-(4-Phenyl-1-piperidinyl)-3-pyridinamin [German] [ACD/IUPAC Name]
2-(4-Phenyl-1-piperidinyl)-3-pyridinamine [ACD/IUPAC Name]
2-(4-Phényl-1-pipéridinyl)-3-pyridinamine [French] [ACD/IUPAC Name]
2-(4-phenylpiperidin-1-yl)pyridin-3-amine
3-Pyridinamine, 2-(4-phenyl-1-piperidinyl)- [ACD/Index Name]
Piperidine, 1- (3-amino-2-pyridyl)-4-phenyl-
1-(3-Amino-2-pyridyl)-4-phenylpiperidine
16019-85-5 [RN]
16270-86-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 147916 [DBID]
NSC147916 [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: 457.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.4±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 77.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.28
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 26.80
    ACD/KOC (pH 7.4): 227.72
    Polar Surface Area: 42 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 221.4±3.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  15.61
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1491.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -9.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2161
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9825  (months      )
   Biowin4 (Primary Survey Model) :   3.0035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1827
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9822
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 13.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  9.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3168 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.682E+004
      Log Koc:  4.566 

 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 = 2.151 (BCF = 141.5)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.824E+008  hours   (1.177E+007 days)
    Half-Life from Model Lake : 3.081E+009  hours   (1.284E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       1.71e-005       3.32         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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