ChemSpider 2D Image | 1-(4-Bromophenyl)-2-(4-pyridinyl)ethanone | C13H10BrNO

1-(4-Bromophenyl)-2-(4-pyridinyl)ethanone

  • Molecular FormulaC13H10BrNO
  • Average mass276.129 Da
  • Monoisotopic mass274.994568 Da
  • ChemSpider ID13819628

More details:

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

1-(4-Bromophenyl)-2-(4-pyridinyl)ethanone [ACD/IUPAC Name]
1-(4-Bromophényl)-2-(4-pyridinyl)éthanone [French] [ACD/IUPAC Name]
1-(4-bromophenyl)-2-(pyridin-4-yl)ethan-1-one
1-(4-Bromo-phenyl)-2-pyridin-4-yl-ethanone
1-(4-Bromphenyl)-2-(4-pyridinyl)ethanon [German] [ACD/IUPAC Name]
100397-96-4 [RN]
Ethanone, 1-(4-bromophenyl)-2-(4-pyridinyl)- [ACD/Index Name]
[100397-96-4] [RN]
1-(4-Bromophenyl)-2-(4-pyridinyl)-ethanone
1-(4-bromophenyl)-2-(pyridin-4-yl)ethanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 413.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.7±24.6 °C
    Index of Refraction: 1.613
    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: 2.45
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 68.69
    ACD/KOC (pH 5.5): 647.75
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.39
    ACD/KOC (pH 7.4): 927.85
    Polar Surface Area: 30 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 191.1±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 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):  783.5
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1608.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.797E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -7.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4127
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1414  (months      )
   Biowin4 (Primary Survey Model) :   3.1863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1517
   Biowin6 (MITI Non-Linear Model):   0.0610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2000
 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):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 10.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.0175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7388 E-12 cm3/molecule-sec
      Half-Life =     3.905 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3153
      Log Koc:  3.499 

 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 = 0.834 (BCF = 6.821)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.356E+006  hours   (9.815E+004 days)
    Half-Life from Model Lake :  2.57E+007  hours   (1.071E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.00209         93.7         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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