ChemSpider 2D Image | 2,4-Difluoro-N-{1-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-6-quinolinyl}benzenesulfonamide | C21H17F3N2O4S2

2,4-Difluoro-N-{1-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-6-quinolinyl}benzenesulfonamide

  • Molecular FormulaC21H17F3N2O4S2
  • Average mass482.496 Da
  • Monoisotopic mass482.058197 Da
  • ChemSpider ID21077177

More details:

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

2,4-Difluor-N-{1-[(4-fluorphenyl)sulfonyl]-1,2,3,4-tetrahydro-6-chinolinyl}benzolsulfonamid [German] [ACD/IUPAC Name]
2,4-Difluoro-N-{1-[(4-fluorophényl)sulfonyl]-1,2,3,4-tétrahydro-6-quinoléinyl}benzènesulfonamide [French] [ACD/IUPAC Name]
2,4-Difluoro-N-{1-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-6-quinolinyl}benzenesulfonamide [ACD/IUPAC Name]
Benzenesulfonamide, 2,4-difluoro-N-[1-[(4-fluorophenyl)sulfonyl]-1,2,3,4-tetrahydro-6-quinolinyl]- [ACD/Index Name]
2,4-difluoro-N-(1-((4-fluorophenyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide
2,4-difluoro-N-[1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl]benzene-1-sulfonamide
941944-80-5 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 617.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.1±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.33
ACD/KOC (pH 5.5): 2695.44
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 243.80
ACD/KOC (pH 7.4): 1502.63
Polar Surface Area: 100 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 316.3±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.02522
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -8.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8575
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8372  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1235  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6052
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 13.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  6.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8720 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.837 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    :  8.669E+005
      Log Koc:  5.938 

 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 = 3.416 (BCF = 2607)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.066E+006  hours   (2.528E+005 days)
    Half-Life from Model Lake : 6.618E+007  hours   (2.757E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0204          3.67         1000       
   Water     3.08            4.32e+003    1000       
   Soil      65.4            8.64e+003    1000       
   Sediment  31.5            3.89e+004    0          
     Persistence Time: 7.11e+003 hr

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