ChemSpider 2D Image | 6-Bromo-N-(2-methoxyphenyl)-8-methyl-2-(2-thienyl)-4-quinolinecarboxamide | C22H17BrN2O2S

6-Bromo-N-(2-methoxyphenyl)-8-methyl-2-(2-thienyl)-4-quinolinecarboxamide

  • Molecular FormulaC22H17BrN2O2S
  • Average mass453.352 Da
  • Monoisotopic mass452.019409 Da
  • ChemSpider ID1025470

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

4-Quinolinecarboxamide, 6-bromo-N-(2-methoxyphenyl)-8-methyl-2-(2-thienyl)- [ACD/Index Name]
6-Brom-N-(2-methoxyphenyl)-8-methyl-2-(2-thienyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Bromo-N-(2-méthoxyphényl)-8-méthyl-2-(2-thiényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Bromo-N-(2-methoxyphenyl)-8-methyl-2-(2-thienyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
6-Bromo-N-(2-methoxyphenyl)-8-methyl-2-(2-thienyl)quinoline-4-carboxamide
667405-95-0 [RN]
6-Bromo-8-methyl-2-thiophen-2-yl-quinoline-4-carboxylic acid (2-methoxy-phenyl)-amide
6-bromo-N-(2-methoxyphenyl)-8-methyl-2-(thiophen-2-yl)quinoline-4-carboxamide
6-bromo-N-(2-methoxyphenyl)-8-methyl-2-thiophen-2-ylquinoline-4-carboxamide
AC1LOC7J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41452267 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 550.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.5±30.1 °C
    Index of Refraction: 1.702
    Molar Refractivity: 118.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5364.58
    ACD/KOC (pH 5.5): 16260.75
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5363.88
    ACD/KOC (pH 7.4): 16258.61
    Polar Surface Area: 79 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 306.9±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-014  (Modified Grain method)
    Subcooled liquid VP: 1.66E-011 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):  0.0355
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.512E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -14.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8181
   Biowin2 (Non-Linear Model)     :   0.6010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8741  (months      )
   Biowin4 (Primary Survey Model) :   3.2542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0239
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9594
 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):  2.21E-009 Pa (1.66E-011 mm Hg)
  Log Koa (Koawin est  ): 19.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+003 
       Octanol/air (Koa) model:  8.73E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8576 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.64E+005
      Log Koc:  5.215 

 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 = 3.449 (BCF = 2813)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.376E+012  hours   (3.074E+011 days)
    Half-Life from Model Lake : 8.047E+013  hours   (3.353E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       5.72e-005       7.36         1000       
   Water     4.51            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

    Click to predict properties on the Chemicalize site


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