ChemSpider 2D Image | [4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE | C26H29N3O

[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE

  • Molecular FormulaC26H29N3O
  • Average mass399.528 Da
  • Monoisotopic mass399.231049 Da
  • ChemSpider ID571285

More details:

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

[4-(3-AMINOMETHYL-PHENYL)-PIPERIDIN-1-YL]-(5-PHENETHYL- PYRIDIN-3-YL)-METHANONE
{4-[3-(Aminomethyl)phenyl]-1-piperidinyl}[5-(2-phenylethyl)-3-pyridinyl]methanon [German] [ACD/IUPAC Name]
{4-[3-(Aminomethyl)phenyl]-1-piperidinyl}[5-(2-phenylethyl)-3-pyridinyl]methanone [ACD/IUPAC Name]
{4-[3-(Aminométhyl)phényl]-1-pipéridinyl}[5-(2-phényléthyl)-3-pyridinyl]méthanone [French] [ACD/IUPAC Name]
1-[3-(1-{[5-(2-PHENYLETHYL)PYRIDIN-3-YL]CARBONYL}PIPERIDIN-4-YL)PHENYL]METHANAMINE
Methanone, [4-[3-(aminomethyl)phenyl]-1-piperidinyl][5-(2-phenylethyl)-3-pyridinyl]- [ACD/Index Name]
(3-{1-[5-(2-phenylethyl)pyridine-3-carbonyl]piperidin-4-yl}phenyl)methanamine
[3-(1-{[5-(2-phenylethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)phenyl]methanamine
PM2

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

Density: 1.2±0.1 g/cm3
Boiling Point: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.8±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 121.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.14
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 22.66
Polar Surface Area: 59 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 345.4±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-009 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):  0.5855
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.741E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -15.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0588
   Biowin2 (Non-Linear Model)     :   0.9539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8698  (months      )
   Biowin4 (Primary Survey Model) :   3.3006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3494
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6527
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 19.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  8.81E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8926 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.588E+006
      Log Koc:  6.880 

 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 = 2.655 (BCF = 452.2)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.502E+013  hours   (3.126E+012 days)
    Half-Life from Model Lake : 8.184E+014  hours   (3.41E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       9.28e-008       3.25         1000       
   Water     7.95            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.66            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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