ChemSpider 2D Image | bis(4-pyridyl)acetylene | C12H8N2

bis(4-pyridyl)acetylene

  • Molecular FormulaC12H8N2
  • Average mass180.205 Da
  • Monoisotopic mass180.068741 Da
  • ChemSpider ID298066

More details:

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

1,2-Di(pyridin-4-yl)ethyne
4,4'-(1,2-Ethindiyl)dipyridin [German] [ACD/IUPAC Name]
4,4'-(1,2-Ethynediyl)dipyridine [ACD/IUPAC Name]
4,4'-(1,2-Éthynediyl)dipyridine [French] [ACD/IUPAC Name]
73564-69-9 [RN]
bis(4-pyridyl)acetylene
Pyridine, 4,4'-(1,2-ethynediyl)bis- [ACD/Index Name]
1,2-Bis(4-pyridyl)acetylene
1,2-bis(4-pyridyl)ethyne
1,2-dipyridylacetylene
More...

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

NSC350012 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 350.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 155.1±12.2 °C
Index of Refraction: 1.631
Molar Refractivity: 54.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.82
ACD/KOC (pH 5.5): 262.29
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.87
ACD/KOC (pH 7.4): 263.05
Polar Surface Area: 26 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 152.4±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000195  (Modified Grain method)
    Subcooled liquid VP: 0.00116 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):  2155
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1252.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.146E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -8.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3526
   Biowin2 (Non-Linear Model)     :   0.0559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1748
   Biowin6 (MITI Non-Linear Model):   0.0669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3548
 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):  0.155 Pa (0.00116 mm Hg)
  Log Koa (Koawin est  ): 10.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  0.00269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0007 
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3871 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.687 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  828.8
      Log Koc:  2.918 

 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 = 0.568 (BCF = 3.699)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.868E+006  hours   (3.278E+005 days)
    Half-Life from Model Lake : 8.583E+007  hours   (3.576E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00109         8.17         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement