ChemSpider 2D Image | 1-Benzyl-4-phenyl-1,2,3,6-tetrahydropyridine | C18H19N

1-Benzyl-4-phenyl-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC18H19N
  • Average mass249.350 Da
  • Monoisotopic mass249.151749 Da
  • ChemSpider ID489978

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

1-Benzyl-4-phenyl-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
1-Benzyl-4-phenyl-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
1-Benzyl-4-phényl-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1,2,3,6-tetrahydro-1-benzyl-4-phenyl-
Pyridine, 1,2,3,6-tetrahydro-4-phenyl-1-(phenylmethyl)- [ACD/Index Name]
[38025-45-5] [RN]
1-benzyl-1,2,3,6-tetrahydro-4-phenylpyridine
1-Benzyl-4-phenyl-1,2,3,6-tetrahydro-pyridine
1-Benzyl-4-phenyl-1,2,5,6-tetrahydropyridine
1-BENZYL-4-PHENYL-3,6-DIHYDRO-2H-PYRIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 375.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 162.7±21.7 °C
Index of Refraction: 1.607
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 5.41
ACD/KOC (pH 5.5): 28.29
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 258.13
ACD/KOC (pH 7.4): 1349.24
Polar Surface Area: 3 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 231.3±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-006  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  25.65
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.069E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.6991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0227
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1976
 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):  0.00868 Pa (6.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000346 
       Octanol/air (Koa) model:  0.00229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.7835 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.809E+005
      Log Koc:  5.257 

 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 = 2.885 (BCF = 768)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7706  hours   (321.1 days)
    Half-Life from Model Lake :  8.42E+004  hours   (3508 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0097          0.253        1000       
   Water     14.3            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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