ChemSpider 2D Image | 2-[1-Phenyl-3-(1-piperidinyl)propyl]pyridine | C19H24N2

2-[1-Phenyl-3-(1-piperidinyl)propyl]pyridine

  • Molecular FormulaC19H24N2
  • Average mass280.407 Da
  • Monoisotopic mass280.193939 Da
  • ChemSpider ID15413194

More details:

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

102008-18-4 [RN]
2-(1-Phenyl-3-(piperidin-1-yl)propyl)pyridine
2-[1-Phenyl-3-(1-piperidinyl)propyl]pyridin [German] [ACD/IUPAC Name]
2-[1-Phenyl-3-(1-piperidinyl)propyl]pyridine [ACD/IUPAC Name]
2-[1-Phényl-3-(1-pipéridinyl)propyl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[1-phenyl-3-(1-piperidinyl)propyl]- [ACD/Index Name]
2-[1-PHENYL-3-(PIPERIDIN-1-YL)PROPYL]PYRIDINE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 421.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.5±27.3 °C
Index of Refraction: 1.564
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.33
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 7.16
ACD/KOC (pH 7.4): 43.87
Polar Surface Area: 16 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 269.4±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-006  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  433.7
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -7.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4370
   Biowin2 (Non-Linear Model)     :   0.0789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0577  (months      )
   Biowin4 (Primary Survey Model) :   3.0728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0213
   Biowin6 (MITI Non-Linear Model):   0.0298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8678
 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):  0.00271 Pa (2.03E-005 mm Hg)
  Log Koa (Koawin est  ): 12.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0385 
       Mackay model           :  0.0814 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5942 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.06 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.281E+005
      Log Koc:  5.798 

 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 = 2.792 (BCF = 619.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.732E+006  hours   (7.218E+004 days)
    Half-Life from Model Lake :  1.89E+007  hours   (7.874E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00248         2.3          1000       
   Water     7.76            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.41            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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