ChemSpider 2D Image | 5-Chloro-8-quinolinyl 4-fluoro-3-methylbenzenesulfonate | C16H11ClFNO3S

5-Chloro-8-quinolinyl 4-fluoro-3-methylbenzenesulfonate

  • Molecular FormulaC16H11ClFNO3S
  • Average mass351.780 Da
  • Monoisotopic mass351.013214 Da
  • ChemSpider ID21278320

More details:

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

4-Fluoro-3-méthylbenzènesulfonate de 5-chloro-8-quinoléinyle [French] [ACD/IUPAC Name]
5-Chlor-8-chinolinyl-4-fluor-3-methylbenzolsulfonat [German] [ACD/IUPAC Name]
5-Chloro-8-quinolinyl 4-fluoro-3-methylbenzenesulfonate [ACD/IUPAC Name]
Benzenesulfonic acid, 4-fluoro-3-methyl-, 5-chloro-8-quinolinyl ester [ACD/Index Name]
(5-chloroquinolin-8-yl) 4-fluoro-3-methylbenzenesulfonate
5-chloro-8-quinolyl 4-fluoro-3-methylbenzenesulfonate
5-chloroquinolin-8-yl 4-fluoro-3-methylbenzene-1-sulfonate
5-chloroquinolin-8-yl 4-fluoro-3-methylbenzenesulfonate
914232-46-5 [RN]
AGN-PC-0NQIGH
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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: 518.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 267.5±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 86.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 694.01
    ACD/KOC (pH 5.5): 3762.28
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 694.02
    ACD/KOC (pH 7.4): 3762.32
    Polar Surface Area: 65 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 242.9±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-007 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):  0.925
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -8.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3577
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7334  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2037
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7014
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  4.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0136 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.232E+005
      Log Koc:  5.509 

 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 = 2.740 (BCF = 549.4)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.025E+007  hours   (1.26E+006 days)
    Half-Life from Model Lake :   3.3E+008  hours   (1.375E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00046         15.1         1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.12            3.89e+004    0          
     Persistence Time: 8.52e+003 hr

    Click to predict properties on the Chemicalize site


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