ChemSpider 2D Image | MFCD00006357 | C12H10N2

MFCD00006357

  • Molecular FormulaC12H10N2
  • Average mass182.221 Da
  • Monoisotopic mass182.084396 Da
  • ChemSpider ID4878029
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(2-Pyridyl)-2-(4-pyridyl)ethylene
1-(-2-PYRIDYL)-2-(4-PYRIDYL)ETHYLENE
2-[(1E)-2-(4-Pyridinyl)ethenyl]pyridine
2-[(E)-2-(4-Pyridinyl)vinyl]pyridin [German] [ACD/IUPAC Name]
2-[(E)-2-(4-Pyridinyl)vinyl]pyridine [ACD/IUPAC Name]
2-[(E)-2-(4-Pyridinyl)vinyl]pyridine [French] [ACD/IUPAC Name]
2-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
2-[(E)-2-(Pyridin-4-yl)vinyl]pyridine
MFCD00006357
Pyridine, 2-[(E)-2-(4-pyridinyl)ethenyl]- [ACD/Index Name]
More...

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

197459_ALDRICH [DBID]
ZINC04506021 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 324.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 122.6±10.9 °C
Index of Refraction: 1.676
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 11.57
ACD/KOC (pH 5.5): 180.25
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.84
ACD/KOC (pH 7.4): 262.22
Polar Surface Area: 26 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 159.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000378  (Modified Grain method)
    Subcooled liquid VP: 0.0016 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):  787.6
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  869.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.151E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -8.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3517
   Biowin2 (Non-Linear Model)     :   0.0544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1812
   Biowin6 (MITI Non-Linear Model):   0.0668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2077
 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):  0.213 Pa (0.0016 mm Hg)
  Log Koa (Koawin est  ): 10.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  0.004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000508 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0957 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.6957 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.248 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.984 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): 0.000816 (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 = 0.953 (BCF = 8.981)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.728E+006  hours   (1.553E+005 days)
    Half-Life from Model Lake : 4.067E+007  hours   (1.695E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.00189         1.47         1000       
   Water     20.7            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.0965          8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement