ChemSpider 2D Image | 2,6-Bis[(E)-2-phenylvinyl]pyridine | C21H17N

2,6-Bis[(E)-2-phenylvinyl]pyridine

  • Molecular FormulaC21H17N
  • Average mass283.366 Da
  • Monoisotopic mass283.136108 Da
  • ChemSpider ID4738916

  • Double-bond stereo - Double-bond stereo

More details:

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

2,6-Bis[(E)-2-phenylvinyl]pyridin [German] [ACD/IUPAC Name]
2,6-Bis[(E)-2-phenylvinyl]pyridine [ACD/IUPAC Name]
2,6-Bis[(E)-2-phénylvinyl]pyridine [French] [ACD/IUPAC Name]
233-363-0 [EINECS]
Pyridine, 2,6-bis[(E)-2-phenylethenyl]- [ACD/Index Name]
10129-71-2 [RN]
10173-62-3 [RN]
125311-40-2 [RN]
2,6-bis(2-phenylethenyl)pyridine
2,6-bis-(2-Phenylvinyl)pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-17352 [DBID]
ZINC03998969 [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: 446.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 196.1±20.0 °C
    Index of Refraction: 1.727
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 3389.48
    ACD/KOC (pH 5.5): 8975.25
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8468.58
    ACD/KOC (pH 7.4): 22424.57
    Polar Surface Area: 13 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 249.1±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-007  (Modified Grain method)
    Subcooled liquid VP: 3.83E-006 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):  0.1496
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.586E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -6.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.7201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4028  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0328
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3788
 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):  0.000511 Pa (3.83E-006 mm Hg)
  Log Koa (Koawin est  ): 12.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00587 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.7934 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 131.9934 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.099 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.972 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    50.399998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.546 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.23E+005
      Log Koc:  5.718 

 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 = 3.818 (BCF = 6569)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.649E+005  hours   (1.104E+004 days)
    Half-Life from Model Lake :  2.89E+006  hours   (1.204E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       0.00849         0.729        1000       
   Water     4.3             900          1000       
   Soil      43.4            1.8e+003     1000       
   Sediment  52.3            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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