ChemSpider 2D Image | 1-{[4-(1,1-Dioxido-1,2-thiazinan-2-yl)phenyl]sulfonyl}-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline | C20H23FN2O4S2

1-{[4-(1,1-Dioxido-1,2-thiazinan-2-yl)phenyl]sulfonyl}-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC20H23FN2O4S2
  • Average mass438.536 Da
  • Monoisotopic mass438.108337 Da
  • ChemSpider ID20420340

More details:

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

1-{[4-(1,1-Dioxido-1,2-thiazinan-2-yl)phenyl]sulfonyl}-6-fluor-2-methyl-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
1-{[4-(1,1-Dioxido-1,2-thiazinan-2-yl)phenyl]sulfonyl}-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
1-{[4-(1,1-Dioxydo-1,2-thiazinan-2-yl)phényl]sulfonyl}-6-fluoro-2-méthyl-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
Quinoline, 6-fluoro-1,2,3,4-tetrahydro-2-methyl-1-[[4-(tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)phenyl]sulfonyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 614.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.3±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.01
ACD/KOC (pH 5.5): 604.93
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.01
ACD/KOC (pH 7.4): 604.93
Polar Surface Area: 92 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 317.6±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-012  (Modified Grain method)
    Subcooled liquid VP: 6.8E-010 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):  0.04884
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.603E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -6.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2165
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7483  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4618
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5939
 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):  9.07E-008 Pa (6.8E-010 mm Hg)
  Log Koa (Koawin est  ): 11.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.1 
       Octanol/air (Koa) model:  0.0796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1523 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.207E+005
      Log Koc:  5.082 

 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 = 3.408 (BCF = 2561)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.431E+004  hours   (3096 days)
    Half-Life from Model Lake : 8.108E+005  hours   (3.378E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.0246          4.65         1000       
   Water     3.07            4.32e+003    1000       
   Soil      66.1            8.64e+003    1000       
   Sediment  30.8            3.89e+004    0          
     Persistence Time: 7.17e+003 hr

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