ChemSpider 2D Image | 4,4'-Bis(chloromethyl)-2,2'-bipyridine | C12H10Cl2N2

4,4'-Bis(chloromethyl)-2,2'-bipyridine

  • Molecular FormulaC12H10Cl2N2
  • Average mass253.127 Da
  • Monoisotopic mass252.022110 Da
  • ChemSpider ID8738199

More details:

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

2,2'-Bipyridine, 4,4'-bis(chloromethyl)- [ACD/Index Name]
4,4'-Bis(chlormethyl)-2,2'-bipyridin [German] [ACD/IUPAC Name]
4,4'-Bis(chloromethyl)-2,2'-bipyridine [ACD/IUPAC Name]
4,4'-Bis(chlorométhyl)-2,2'-bipyridine [French] [ACD/IUPAC Name]
[138219-98-4] [RN]
138219-98-4 [RN]
4-(chloromethyl)-2-[4-(chloromethyl)pyridin-2-yl]pyridine
4,4/'-Bis(chloromethyl)-2,2/'-bipyridyl
4,4-bis(chloromethyl)-2,2-bipyridine
4,4-bis(chloromethyl)-2,2-bipyridyl
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 231.8±12.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 66.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.30
    ACD/KOC (pH 5.5): 776.60
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.14
    ACD/KOC (pH 7.4): 795.18
    Polar Surface Area: 26 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 196.6±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-006  (Modified Grain method)
    Subcooled liquid VP: 2.4E-005 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):  64.48
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.841 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   2.94E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.626E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0951
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8651  (months      )
   Biowin4 (Primary Survey Model) :   3.2438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1678
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5016
 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):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 11.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  0.0536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.811 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0357 E-12 cm3/molecule-sec
      Half-Life =     5.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2436
      Log Koc:  3.387 

 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 = 1.597 (BCF = 39.5)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.168E+008  hours   (1.32E+007 days)
    Half-Life from Model Lake : 3.456E+009  hours   (1.44E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       1.56e-005       126          1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement