ChemSpider 2D Image | 2-Ethynyl-6-methylpyridine | C8H7N

2-Ethynyl-6-methylpyridine

  • Molecular FormulaC8H7N
  • Average mass117.148 Da
  • Monoisotopic mass117.057846 Da
  • ChemSpider ID10749697

More details:






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

2-Ethinyl-6-methylpyridin [German] [ACD/IUPAC Name]
2-Ethynyl-6-methylpyridine [ACD/IUPAC Name]
2-Éthynyl-6-méthylpyridine [French] [ACD/IUPAC Name]
Pyridine, 2-ethynyl-6-methyl- [ACD/Index Name]
2-ethynyl-6-methyl-pyridine
30413-58-2 [RN]
MFCD08703491 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 188.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 66.7±16.6 °C
Index of Refraction: 1.534
Molar Refractivity: 36.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.26
ACD/KOC (pH 5.5): 157.62
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.28
ACD/KOC (pH 7.4): 158.10
Polar Surface Area: 13 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 116.5±5.0 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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.563  (Modified Grain method)
    Subcooled liquid VP: 0.622 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):  4262
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -4.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5919
   Biowin2 (Non-Linear Model)     :   0.5706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3962
   Biowin6 (MITI Non-Linear Model):   0.3433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8191
 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):  82.9 Pa (0.622 mm Hg)
  Log Koa (Koawin est  ): 5.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-008 
       Octanol/air (Koa) model:  1.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-006 
       Mackay model           :  2.89E-006 
       Octanol/air (Koa) model:  1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6111 E-12 cm3/molecule-sec
      Half-Life =     1.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.864 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.1E-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 = 0.546 (BCF = 3.518)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      371.7  hours   (15.49 days)
    Half-Life from Model Lake :       4146  hours   (172.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            32.3         1000       
   Water     38.4            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 715 hr




                    

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