ChemSpider 2D Image | 4-Phenyl-2-(1-piperidinyl)quinoline | C20H20N2

4-Phenyl-2-(1-piperidinyl)quinoline

  • Molecular FormulaC20H20N2
  • Average mass288.386 Da
  • Monoisotopic mass288.162659 Da
  • ChemSpider ID1035078

More details:

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

4-Phenyl-2-(1-piperidinyl)chinolin [German] [ACD/IUPAC Name]
4-Phényl-2-(1-pipéridinyl)quinoléine [French] [ACD/IUPAC Name]
4-Phenyl-2-(1-piperidinyl)quinoline [ACD/IUPAC Name]
4-Phenyl-2-(piperidin-1-yl)quinoline
Quinoline, 4-phenyl-2-(1-piperidinyl)- [ACD/Index Name]
300814-81-7 [RN]
4-phenyl-2-piperidin-1-ylquinoline
AC1LO0PY
AGN-PC-0K2BTU
AKOS001073314
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/34011026 [DBID]
BIM-0014175.P001 [DBID]
CBMicro_014088 [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: 482.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.3±27.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 966.74
    ACD/KOC (pH 5.5): 3422.28
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3023.71
    ACD/KOC (pH 7.4): 10704.00
    Polar Surface Area: 16 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 254.3±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    Subcooled liquid VP: 8.13E-007 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):  0.09078
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.741 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.029E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -7.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5331
   Biowin2 (Non-Linear Model)     :   0.1809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1485  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0499
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5750
 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):  0.000108 Pa (8.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  8.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.5 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.3975 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.511E+006
      Log Koc:  6.179 

 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 = 3.987 (BCF = 9708)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+006  hours   (4.778E+004 days)
    Half-Life from Model Lake : 1.251E+007  hours   (5.213E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.00606         1.49         1000       
   Water     3.16            900          1000       
   Soil      44.4            1.8e+003     1000       
   Sediment  52.4            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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