ChemSpider 2D Image | 5-Methyl-4,6-diphenyl-1-(6-phenyl-1-hexyn-3-yl)-1,2,3,6-tetrahydropyridine | C30H31N

5-Methyl-4,6-diphenyl-1-(6-phenyl-1-hexyn-3-yl)-1,2,3,6-tetrahydropyridine

  • Molecular FormulaC30H31N
  • Average mass405.574 Da
  • Monoisotopic mass405.245636 Da
  • ChemSpider ID2288062

More details:

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

5-Methyl-4,6-diphenyl-1-(6-phenyl-1-hexin-3-yl)-1,2,3,6-tetrahydropyridin [German] [ACD/IUPAC Name]
5-Methyl-4,6-diphenyl-1-(6-phenyl-1-hexyn-3-yl)-1,2,3,6-tetrahydropyridine [ACD/IUPAC Name]
5-Méthyl-4,6-diphényl-1-(6-phényl-1-hexyn-3-yl)-1,2,3,6-tétrahydropyridine [French] [ACD/IUPAC Name]
Pyridine, 1-(1-ethynyl-4-phenylbutyl)-1,2,5,6-tetrahydro-3-methyl-2,4-diphenyl- [ACD/Index Name]
1-(3'-Phenyl-2'-propynyl)-2,4-diphenyl-3-methyl-1,2,5,6-tetrahydropyridine
89159-77-3 [RN]

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

BRN 5763587 [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: 554.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 247.4±27.0 °C
Index of Refraction: 1.597
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 77178.44
ACD/KOC (pH 5.5): 86747.84
ACD/LogD (pH 7.4): 7.20
ACD/BCF (pH 7.4): 173258.55
ACD/KOC (pH 7.4): 194740.97
Polar Surface Area: 3 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 381.3±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) =  8.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-008 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):  0.001756
       log Kow used: 8.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.316E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.45  (KowWin est)
  Log Kaw used:  -6.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7881
   Biowin2 (Non-Linear Model)     :   0.7312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0393  (months      )
   Biowin4 (Primary Survey Model) :   2.9207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4335
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5378
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 14.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.4816 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   576.715454 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.861 Min
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.359E+008
      Log Koc:  8.373 

 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 = 2.826 (BCF = 669.6)
       log Kow used: 8.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+005  hours   (6348 days)
    Half-Life from Model Lake : 1.662E+006  hours   (6.925E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000468        0.0456       1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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