ChemSpider 2D Image | N-(4-Bromophenyl)-2-pyridinecarboxamide | C12H9BrN2O

N-(4-Bromophenyl)-2-pyridinecarboxamide

  • Molecular FormulaC12H9BrN2O
  • Average mass277.117 Da
  • Monoisotopic mass275.989807 Da
  • ChemSpider ID730297

More details:

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

14547-73-0 [RN]
2-Pyridinecarboxamide, N-(4-bromophenyl)- [ACD/Index Name]
N-(4-Bromophenyl)-2-pyridinecarboxamide [ACD/IUPAC Name]
N-(4-Bromophényl)-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Bromophenyl)pyridine-2-carboxamide
N-(4-Bromphenyl)-2-pyridincarboxamid [German] [ACD/IUPAC Name]
[14547-73-0] [RN]
MFCD00583419 [MDL number]
N-(4-Bromophenyl)picolinamide
n-(4-bromophenyl)picolinamide（ws202810）
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/40040278 [DBID]
CCRIS 4693 [DBID]
ZINC00362831 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 311.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 142.1±22.3 °C
    Index of Refraction: 1.673
    Molar Refractivity: 66.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.85
    ACD/KOC (pH 5.5): 546.40
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.85
    ACD/KOC (pH 7.4): 546.37
    Polar Surface Area: 42 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 177.7±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  41.84
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1677.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.412E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -10.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5609
   Biowin2 (Non-Linear Model)     :   0.1749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1824  (months      )
   Biowin4 (Primary Survey Model) :   3.4811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2134
   Biowin6 (MITI Non-Linear Model):   0.0701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1458
 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):  0.000488 Pa (3.66E-006 mm Hg)
  Log Koa (Koawin est  ): 13.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.182 
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8961 E-12 cm3/molecule-sec
      Half-Life =     2.745 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  588
      Log Koc:  2.769 

 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 = 1.644 (BCF = 44.05)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+009  hours   (6.375E+007 days)
    Half-Life from Model Lake : 1.669E+010  hours   (6.955E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       4.15e-006       65.9         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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