ChemSpider 2D Image | 6-VINYL-2-PICOLINE | C8H9N

6-VINYL-2-PICOLINE

  • Molecular FormulaC8H9N
  • Average mass119.164 Da
  • Monoisotopic mass119.073502 Da
  • ChemSpider ID63900

More details:






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

1122-70-9 [RN]
214-357-7 [EINECS]
2-Ethenyl-6-methylpyridine
2-Methyl-6-vinylpyridin [German] [ACD/IUPAC Name]
2-Methyl-6-vinylpyridine [ACD/IUPAC Name]
2-Méthyl-6-vinylpyridine [French] [ACD/IUPAC Name]
6-VINYL-2-PICOLINE
Pyridine, 2-ethenyl-6-methyl- [ACD/Index Name]
Pyridine,2-ethenyl-6-methyl-
(with 0.5% Hydroquinone)
More...

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

21RIE3E35F [DBID]
BRN 0106218 [DBID]
UNII:21RIE3E35F [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 171.2±9.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 53.7±10.9 °C
Index of Refraction: 1.555
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 11.66
ACD/KOC (pH 5.5): 164.84
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.53
ACD/KOC (pH 7.4): 332.54
Polar Surface Area: 13 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 124.9±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1202
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9969.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -3.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.5635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4088
   Biowin6 (MITI Non-Linear Model):   0.3495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5985
 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):  127 Pa (0.954 mm Hg)
  Log Koa (Koawin est  ): 6.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-008 
       Octanol/air (Koa) model:  2.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.52E-007 
       Mackay model           :  1.89E-006 
       Octanol/air (Koa) model:  2.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3441 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.694 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): 1.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.3
      Log Koc:  2.223 

 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 = 1.035 (BCF = 10.85)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      161.3  hours   (6.721 days)
    Half-Life from Model Lake :       1851  hours   (77.13 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.45  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.308           5.47         1000       
   Water     26.6            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 852 hr




                    

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