ChemSpider 2D Image | 4,4'-Dichloro-3,3'-bipyridine | C10H6Cl2N2

4,4'-Dichloro-3,3'-bipyridine

  • Molecular FormulaC10H6Cl2N2
  • Average mass225.074 Da
  • Monoisotopic mass223.990799 Da
  • ChemSpider ID16131620

More details:

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

27353-36-2 [RN]
3,3'-Bipyridine, 4,4'-dichloro- [ACD/Index Name]
4,4'-Dichlor-3,3'-bipyridin [German] [ACD/IUPAC Name]
4,4'-Dichloro-3,3'-bipyridine [ACD/IUPAC Name]
4,4'-Dichloro-3,3'-bipyridine [French] [ACD/IUPAC Name]
4,4-??????-3,3-?????????
4,4`-dichloro-3,3`-bipyridine
4,4'-dichloro-[3,3']bipyridinyl
4,4-dichloro-3,3-bipyridine
4,4'-dichloro-3,3'-dipyridine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.0 g/cm3
    Boiling Point: 313.3±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±0.0 kJ/mol
    Flash Point: 172.4±0.0 °C
    Index of Refraction: 1.604
    Molar Refractivity: 56.8±0.0 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.38
    ACD/KOC (pH 5.5): 268.62
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.38
    ACD/KOC (pH 7.4): 268.72
    Polar Surface Area: 26 Å2
    Polarizability: 22.5±0.0 10-24cm3
    Surface Tension: 50.8±0.0 dyne/cm
    Molar Volume: 165.1±0.0 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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000342 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):  170
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-010  atm-m3/mole
   Group Method:   3.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.118E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -7.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0336
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8602  (months      )
   Biowin4 (Primary Survey Model) :   3.1548  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0372
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7411
 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):  0.0456 Pa (0.000342 mm Hg)
  Log Koa (Koawin est  ): 10.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-005 
       Octanol/air (Koa) model:  0.00723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00237 
       Mackay model           :  0.00524 
       Octanol/air (Koa) model:  0.366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3277 E-12 cm3/molecule-sec
      Half-Life =    32.640 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  679.9
      Log Koc:  2.832 

 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 = 1.355 (BCF = 22.65)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.264E+006  hours   (9.433E+004 days)
    Half-Life from Model Lake :  2.47E+007  hours   (1.029E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00212         783          1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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