ChemSpider 2D Image | 7-Bromo-2-(5-ethyl-2-thienyl)-4-quinolinecarboxylic acid | C16H12BrNO2S

7-Bromo-2-(5-ethyl-2-thienyl)-4-quinolinecarboxylic acid

  • Molecular FormulaC16H12BrNO2S
  • Average mass362.241 Da
  • Monoisotopic mass360.977203 Da
  • ChemSpider ID3698011

More details:

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

4-Quinolinecarboxylic acid, 7-bromo-2-(5-ethyl-2-thienyl)- [ACD/Index Name]
7-Brom-2-(5-ethyl-2-thienyl)-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
7-Bromo-2-(5-ethyl-2-thienyl)-4-quinolinecarboxylic acid [ACD/IUPAC Name]
7-Bromo-2-(5-ethyl-2-thienyl)quinoline-4-carboxylic acid
Acide 7-bromo-2-(5-éthyl-2-thiényl)-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
588687-32-5 [RN]
7-bromo-2-(5-ethyl(2-thienyl))quinoline-4-carboxylic acid
7-bromo-2-(5-ethylthiophen-2-yl)quinoline-4-carboxylic acid
7-Bromo-2-(5-ethyl-thiophen-2-yl)-quinoline-4-carboxylic acid
MFCD03943292

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 504.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 258.7±30.1 °C
    Index of Refraction: 1.692
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 5.50
    ACD/KOC (pH 5.5): 18.72
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 2.56
    ACD/KOC (pH 7.4): 8.72
    Polar Surface Area: 78 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 233.1±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-008 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):  0.09764
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -10.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6963
   Biowin2 (Non-Linear Model)     :   0.3071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1722
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3277
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 16.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  6.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5362 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.705E+004
      Log Koc:  4.232 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.307E+009  hours   (1.378E+008 days)
    Half-Life from Model Lake : 3.607E+010  hours   (1.503E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       9.13e-005       10.9         1000       
   Water     5.24            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  36.1            8.1e+003     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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