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Search term: 225669-83-0 (Found by synonym)
ChemSpider 2D Image | 4-(4-Bromophenyl)-2,2'-bipyridine | C16H11BrN2

4-(4-Bromophenyl)-2,2'-bipyridine

  • Molecular FormulaC16H11BrN2
  • Average mass311.176 Da
  • Monoisotopic mass310.010559 Da
  • ChemSpider ID9567671

More details:

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

2,2'-Bipyridine, 4-(4-bromophenyl)- [ACD/Index Name]
4-(4-Bromophenyl)-2,2'-bipyridine [ACD/IUPAC Name]
4-(4-Bromophényl)-2,2'-bipyridine [French] [ACD/IUPAC Name]
4-(4-Bromphenyl)-2,2'-bipyridin [German] [ACD/IUPAC Name]
225669-83-0 [RN]
4-(4-bromo-phenyl)-[2,2']bipyridinyl

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 430.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 213.9±25.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1778.77
    ACD/KOC (pH 5.5): 7228.17
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1911.56
    ACD/KOC (pH 7.4): 7767.79
    Polar Surface Area: 26 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 222.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-008  (Modified Grain method)
    Subcooled liquid VP: 2.09E-006 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):  3.789
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-011  atm-m3/mole
   Group Method:   1.77E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.521E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -9.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1799
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9472  (months      )
   Biowin4 (Primary Survey Model) :   3.2078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0234
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0685
 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):  0.000279 Pa (2.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  2.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.28 
       Mackay model           :  0.463 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4364 E-12 cm3/molecule-sec
      Half-Life =     4.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.522E+004
      Log Koc:  4.182 

 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 = 2.406 (BCF = 254.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.835E+007  hours   (2.431E+006 days)
    Half-Life from Model Lake : 6.366E+008  hours   (2.652E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000123        105          1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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