ChemSpider 2D Image | 4-(2-Phenylvinyl)pyridine | C13H11N


  • Molecular FormulaC13H11N
  • Average mass181.233 Da
  • Monoisotopic mass181.089142 Da
  • ChemSpider ID91783

More details:

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

103-31-1 [RN]
4-(2-Phenylvinyl)pyridin [German] [ACD/IUPAC Name]
4-(2-Phenylvinyl)pyridine [ACD/IUPAC Name]
4-(2-Phénylvinyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-(2-phenylethenyl)- [ACD/Index Name]
4-(2-Phenylethenyl)pyridine, 4-Stilbazole, 4-Styrylpyridine
MFCD00137749 [MDL number]

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

Ba 35988 [DBID]
Ba 35998 [DBID]
Maybridge1_004078 [DBID]
NSC44776 [DBID]
NSC9496 [DBID]
ZINC01036714 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 309.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 132.5±13.7 °C
Index of Refraction: 1.667
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 29.51
ACD/KOC (pH 5.5): 279.24
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.03
ACD/KOC (pH 7.4): 899.10
Polar Surface Area: 13 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 165.9±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000847  (Modified Grain method)
    Subcooled liquid VP: 0.0023 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):  76.94
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  399.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-007  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -5.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6348
   Biowin2 (Non-Linear Model)     :   0.6448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2258
   Biowin6 (MITI Non-Linear Model):   0.1163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6894
 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):  0.307 Pa (0.0023 mm Hg)
  Log Koa (Koawin est  ): 8.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  8.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000353 
       Mackay model           :  0.000782 
       Octanol/air (Koa) model:  0.00645 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5810 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.1810 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.939 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): 0.000568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4155
      Log Koc:  3.619 

 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 = 1.868 (BCF = 73.87)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.438E+004  hours   (599.4 days)
    Half-Life from Model Lake :  1.57E+005  hours   (6543 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.0565          1.46         1000       
   Water     17.6            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.874           8.1e+003     0          
     Persistence Time: 1.11e+003 hr


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