ChemSpider 2D Image | 4-Vinylpyridine | C7H7N

4-Vinylpyridine

  • Molecular FormulaC7H7N
  • Average mass105.137 Da
  • Monoisotopic mass105.057846 Da
  • ChemSpider ID7221

More details:






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

4-Vinylpyridine [ACD/IUPAC Name]
100-43-6 [RN]
202-852-0 [EINECS]
4-Ethenylpyridine
4-Vinylpyridin [German] [ACD/IUPAC Name]
4-Vinylpyridine [French] [ACD/IUPAC Name]
I56G67XM8D
Pyridine, 4-ethenyl- [ACD/Index Name]
Pyridine, 4-vinyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006447 [DBID]
389129_ALDRICH [DBID]
472352_ALDRICH [DBID]
AI3-15518 [DBID]
AI3-18209 [DBID]
AIDS159875 [DBID]
AIDS-159875 [DBID]
BRN 0471308 [DBID]
C029351 [DBID]
CCRIS 5239 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 173.6±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 51.7±0.0 °C
Index of Refraction: 1.563
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 5.40
ACD/KOC (pH 5.5): 98.90
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.48
ACD/KOC (pH 7.4): 173.65
Polar Surface Area: 13 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 108.6±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  121 @ 150 mm Hg deg C
    VP  (exp database):  1.70E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3935
       log Kow used: 1.71 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.91e+004 mg/L (20 deg C)
        Exper. Ref:  GOE,GL (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29487 mg/L
    Wat Sol (Exper. database match) =  29100.00
       Exper. Ref:  GOE,GL (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-006  atm-m3/mole
   Group Method:   3.15E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -3.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5429
   Biowin2 (Non-Linear Model)     :   0.4694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7527  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4173
   Biowin6 (MITI Non-Linear Model):   0.4005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8749
 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):  227 Pa (1.7 mm Hg)
  Log Koa (Koawin est  ): 5.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-008 
       Octanol/air (Koa) model:  8.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-007 
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  6.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6479 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.817 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 7.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.3
      Log Koc:  2.014 

 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 = 0.614 (BCF = 4.112)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      191.6  hours   (7.985 days)
    Half-Life from Model Lake :       2176  hours   (90.69 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.67            5.55         1000       
   Water     35.7            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0967          3.24e+003    0          
     Persistence Time: 391 hr




                    

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