ChemSpider 2D Image | 4-Fluoro-N-{3-[(tetrahydro-2-furanylmethyl)amino]-2-quinoxalinyl}benzenesulfonamide | C19H19FN4O3S

4-Fluoro-N-{3-[(tetrahydro-2-furanylmethyl)amino]-2-quinoxalinyl}benzenesulfonamide

  • Molecular FormulaC19H19FN4O3S
  • Average mass402.443 Da
  • Monoisotopic mass402.116180 Da
  • ChemSpider ID2926993

More details:






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

4-Fluor-N-{3-[(tetrahydro-2-furanylmethyl)amino]-2-chinoxalinyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-{3-[(tetrahydro-2-furanylmethyl)amino]-2-quinoxalinyl}benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-{3-[(tétrahydro-2-furanylméthyl)amino]-2-quinoxalinyl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-fluoro-N-[3-[[(tetrahydro-2-furanyl)methyl]amino]-2-quinoxalinyl]- [ACD/Index Name]
[(4-fluorophenyl)sulfonyl]{3-[(oxolan-2-ylmethyl)amino]quinoxalin-2-yl}amine
4-fluoro-N-(3-(((tetrahydrofuran-2-yl)methyl)amino)quinoxalin-2-yl)benzenesulfonamide
4-fluoro-N-[(2Z)-3-[(tetrahydrofuran-2-ylmethyl)amino]quinoxalin-2(1H)-ylidene]benzenesulfonamide
4-fluoro-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide
4-fluoro-N-[3-[[(2R)-oxolan-2-yl]methylamino]quinoxalin-2-yl]benzenesulfonamide
4-fluoro-N-{3-[(tetrahydrofuran-2-ylmethyl)amino]quinoxalin-2-yl}benzenesulfonamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 594.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 313.0±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 103.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 167.15
ACD/KOC (pH 5.5): 1326.39
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 24.70
ACD/KOC (pH 7.4): 195.99
Polar Surface Area: 102 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 278.6±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-009 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):  8.694
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.014E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -15.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8351
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7593  (months      )
   Biowin4 (Primary Survey Model) :   3.1624  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4372
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7570
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 18.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  3.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.3125 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.255 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    :  3.576E+004
      Log Koc:  4.553 

 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 = 1.583 (BCF = 38.25)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.909E+013  hours   (2.879E+012 days)
    Half-Life from Model Lake : 7.537E+014  hours   (3.14E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       9.53e-008       2.51         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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