ChemSpider 2D Image | 2,4-bipyridyl | C10H8N2

2,4-bipyridyl

  • Molecular FormulaC10H8N2
  • Average mass156.184 Da
  • Monoisotopic mass156.068741 Da
  • ChemSpider ID61763

More details:






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

2,4′-bipyridine
2,4'-Bipyridin [German] [ACD/IUPAC Name]
2,4'-Bipyridine [ACD/Index Name] [ACD/IUPAC Name]
2,4'-Bipyridine [French] [ACD/Index Name] [ACD/IUPAC Name]
2,4-bipyridyl
2,4'-Dipyridyl
209-467-7 [EINECS]
581-47-5 [RN]
"2,4`-BIPYRIDINE"
(4-PYRIDYL)-2-PYRIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C6SN6RU851 [DBID]
AI3-19329 [DBID]
CCRIS 3428 [DBID]
CCRIS 4693 [DBID]
NSC7732 [DBID]
UNII:C6SN6RU851 [DBID]
UNII-C6SN6RU851 [DBID]
ZINC01688330 [DBID]
ZINC01846500 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-25303]
    • Safety:

      20/21/22 Novochemy [NC-25303]
      20/21/36/37/39 Novochemy [NC-25303]
      21-25 Alfa Aesar H27366
      36/37-45 Alfa Aesar H27366
      6.1 Alfa Aesar H27366
      Danger Alfa Aesar H27366
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar H27366
      GHS07; GHS09 Novochemy [NC-25303]
      H301-H311 Alfa Aesar H27366
      H304; H332; H403 Novochemy [NC-25303]
      P280-P301+P310-P361-P312-P405-P501a Alfa Aesar H27366
      P332+P313; P305+P351+P338 Novochemy [NC-25303]
      R22 Novochemy [NC-25303]
      TBC SynQuest 3H32-1-BN
      Warning Novochemy [NC-25303]
  • Gas Chromatography
    • Retention Index (Kovats):

      1355 (estimated with error: 83) NIST Spectra mainlib_229250, replib_80645, replib_193970
    • Retention Index (Linear):

      1574 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; End time: 3 min; Start time: 10 min; CAS no: 581475; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri
      2435 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.24 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 21 min; Start time: 5 min; CAS no: 581475; Active phase: CAM; Carrier gas: He; Data type: Linear RI; Authors: Premecz, J.E.; Ford, M.E., Gas chromatographic separation of substituted pyridines, J. Chromatogr., 388, 1987, 23-35.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 280.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 105.7±12.0 °C
Index of Refraction: 1.581
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.02
ACD/KOC (pH 5.5): 139.96
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 141.59
Polar Surface Area: 26 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 141.2±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) =  1.38
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00243  (Modified Grain method)
    MP  (exp database):  61.5 deg C
    BP  (exp database):  281 deg C
    Subcooled liquid VP: 0.00532 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):  3186
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3995.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-010  atm-m3/mole
   Group Method:   5.35E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -7.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3640
   Biowin2 (Non-Linear Model)     :   0.0769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2462
   Biowin6 (MITI Non-Linear Model):   0.1254
 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):  0.709 Pa (0.00532 mm Hg)
  Log Koa (Koawin est  ): 9.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-006 
       Octanol/air (Koa) model:  0.000322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000153 
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  0.0251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2856 E-12 cm3/molecule-sec
      Half-Life =     8.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    99.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.7
      Log Koc:  2.396 

 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 = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  5.35E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.368E+006  hours   (5.699E+004 days)
    Half-Life from Model Lake : 1.492E+007  hours   (6.217E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00597         200          1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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