ChemSpider 2D Image | N-(5-Bromo-6-methyl-2-pyridinyl)-3-chloro-1-benzothiophene-2-carboxamide | C15H10BrClN2OS

N-(5-Bromo-6-methyl-2-pyridinyl)-3-chloro-1-benzothiophene-2-carboxamide

  • Molecular FormulaC15H10BrClN2OS
  • Average mass381.675 Da
  • Monoisotopic mass379.938568 Da
  • ChemSpider ID1526780

More details:

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

Benzo[b]thiophene-2-carboxamide, N-(5-bromo-6-methyl-2-pyridinyl)-3-chloro- [ACD/Index Name]
N-(5-Brom-6-methyl-2-pyridinyl)-3-chlor-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-(5-Bromo-6-methyl-2-pyridinyl)-3-chloro-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
N-(5-Bromo-6-méthyl-2-pyridinyl)-3-chloro-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
3-Chloro-benzo[b]thiophene-2-carboxylic acid (5-bromo-6-methyl-pyridin-2-yl)-amide
638140-86-0 [RN]
N-(5-bromo-6-methylpyridin-2-yl)-3-chloro-1-benzothiophene-2-carboxamide

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 433.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.2±28.7 °C
    Index of Refraction: 1.740
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4286.27
    ACD/KOC (pH 5.5): 13849.08
    ACD/LogD (pH 7.4): 5.08
    ACD/BCF (pH 7.4): 4266.38
    ACD/KOC (pH 7.4): 13784.85
    Polar Surface Area: 70 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 229.5±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-011  (Modified Grain method)
    Subcooled liquid VP: 7.79E-009 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):  0.1588
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -11.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3833
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6699  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0665
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4373
 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):  1.04E-006 Pa (7.79E-009 mm Hg)
  Log Koa (Koawin est  ): 17.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89 
       Octanol/air (Koa) model:  3.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3267 E-12 cm3/molecule-sec
      Half-Life =     1.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9879
      Log Koc:  3.995 

 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 = 3.266 (BCF = 1844)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.144E+010  hours   (1.727E+009 days)
    Half-Life from Model Lake : 4.521E+011  hours   (1.884E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       6.4e-006        24.9         1000       
   Water     2.64            4.32e+003    1000       
   Soil      79.6            8.64e+003    1000       
   Sediment  17.8            3.89e+004    0          
     Persistence Time: 9.89e+003 hr

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