ChemSpider 2D Image | 3,3'-Buta-1,3-diyne-1,4-diyldipyridine | C14H8N2

3,3'-Buta-1,3-diyne-1,4-diyldipyridine

  • Molecular FormulaC14H8N2
  • Average mass204.227 Da
  • Monoisotopic mass204.068741 Da
  • ChemSpider ID557990

More details:

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

3,3'-(1,3-Butadiin-1,4-diyl)dipyridin [German] [ACD/IUPAC Name]
3,3'-(1,3-Butadiyne-1,4-diyl)dipyridine [ACD/IUPAC Name]
3,3'-(1,3-Butadiyne-1,4-diyl)dipyridine [French] [ACD/IUPAC Name]
3,3'-Buta-1,3-diyne-1,4-diyldipyridine
5069-24-9 [RN]
Pyridine, 3,3'-(1,3-butadiyne-1,4-diyl)bis- [ACD/Index Name]
3-(4-(3-pyridyl)buta-1,3-diynyl)pyridine
3-[4-(pyridin-3-yl)buta-1,3-diyn-1-yl]pyridine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 385.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 170.7±15.8 °C
Index of Refraction: 1.652
Molar Refractivity: 61.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 172.02
ACD/KOC (pH 5.5): 1383.62
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.14
ACD/KOC (pH 7.4): 1392.63
Polar Surface Area: 26 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 168.4±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000176 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):  338.6
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  278.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.682E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -8.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3412
   Biowin2 (Non-Linear Model)     :   0.0404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3195  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1033
   Biowin6 (MITI Non-Linear Model):   0.0346
 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):  0.0235 Pa (0.000176 mm Hg)
  Log Koa (Koawin est  ): 10.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000128 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0046 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5871 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.818 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2819
      Log Koc:  3.450 

 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 = 1.184 (BCF = 15.28)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+007  hours   (4.396E+005 days)
    Half-Life from Model Lake : 1.151E+008  hours   (4.796E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.000665        3.6          1000       
   Water     16.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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