ChemSpider 2D Image | 2,6-Di-tert-butyl-4-[(E)-2-(4-methoxyphenyl)vinyl]pyridine | C22H29NO

2,6-Di-tert-butyl-4-[(E)-2-(4-methoxyphenyl)vinyl]pyridine

  • Molecular FormulaC22H29NO
  • Average mass323.472 Da
  • Monoisotopic mass323.224915 Da
  • ChemSpider ID1762087

  • Double-bond stereo - Double-bond stereo

More details:

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

2,6-Di-tert-butyl-4-[(E)-2-(4-methoxyphenyl)vinyl]pyridine
4-[(E)-2-(4-Methoxyphenyl)vinyl]-2,6-bis(2-methyl-2-propanyl)pyridin [German] [ACD/IUPAC Name]
4-[(E)-2-(4-Methoxyphenyl)vinyl]-2,6-bis(2-methyl-2-propanyl)pyridine [ACD/IUPAC Name]
4-[(E)-2-(4-Méthoxyphényl)vinyl]-2,6-bis(2-méthyl-2-propanyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2,6-bis(1,1-dimethylethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]- [ACD/Index Name]
1-{(1E)-2-[2,6-bis(tert-butyl)(4-pyridyl)]vinyl}-4-methoxybenzene
2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine
2,6-di-tert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine
2,6-Di-tert-butyl-4-[2-(4-methoxy-phenyl)-vinyl]-pyridine
507234-47-1 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 416.3±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 150.5±10.4 °C
    Index of Refraction: 1.564
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.66
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 1175.29
    ACD/KOC (pH 5.5): 2054.59
    ACD/LogD (pH 7.4): 6.16
    ACD/BCF (pH 7.4): 26078.88
    ACD/KOC (pH 7.4): 45589.87
    Polar Surface Area: 22 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 323.2±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.005911
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-008  atm-m3/mole
   Group Method:   3.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.932E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -5.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2030
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7878  (months      )
   Biowin4 (Primary Survey Model) :   3.1325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1113
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2899
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 12.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  1.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1389 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  87.7389 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.602 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.463 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.55E+005
      Log Koc:  5.878 

 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 = 4.487 (BCF = 3.071e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2976  hours   (124 days)
    Half-Life from Model Lake : 3.262E+004  hours   (1359 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       0.013           1.3          1000       
   Water     1.5             1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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