ChemSpider 2D Image | 4-Phenyl-1-{[(1S)-3-phenyl-3-cyclohexen-1-yl]methyl}-1,2,3,6-tetrahydropyridine | C24H27N

4-Phenyl-1-{[(1S)-3-phenyl-3-cyclohexen-1-yl]methyl}-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC24H27N
  • Average mass329.478 Da
  • Monoisotopic mass329.214355 Da
  • ChemSpider ID8149450

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-Phenyl-1-{[(1S)-3-phenyl-3-cyclohexen-1-yl]methyl}-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
4-Phenyl-1-{[(1S)-3-phenyl-3-cyclohexen-1-yl]methyl}-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
4-Phényl-1-{[(1S)-3-phényl-3-cyclohexén-1-yl]méthyl}-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1,2,3,6-tetrahydro-4-phenyl-1-[[(1S)-3-phenyl-3-cyclohexen-1-yl]methyl]- [ACD/Index Name]
CI-1007

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

Density: 1.1±0.1 g/cm3
Boiling Point: 477.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 212.1±25.3 °C
Index of Refraction: 1.597
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 27.48
ACD/KOC (pH 5.5): 65.51
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 1265.96
ACD/KOC (pH 7.4): 3017.96
Polar Surface Area: 3 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 308.5±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-008  (Modified Grain method)
    Subcooled liquid VP: 9.63E-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):  0.05305
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6416
   Biowin2 (Non-Linear Model)     :   0.4268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0781
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5584
 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):  0.000128 Pa (9.63E-007 mm Hg)
  Log Koa (Koawin est  ): 12.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.9902 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.310 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   177.449997 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      9.300 Min
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.833E+006
      Log Koc:  6.835 

 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 = 4.456 (BCF = 2.859e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7539  hours   (314.1 days)
    Half-Life from Model Lake :  8.24E+004  hours   (3433 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00208         0.132        1000       
   Water     2.04            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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