ChemSpider 2D Image | N-{3-[(4-Fluoro-3-nitrophenyl)amino]-2-quinoxalinyl}benzenesulfonamide | C20H14FN5O4S

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

  • Molecular FormulaC20H14FN5O4S
  • Average mass439.420 Da
  • Monoisotopic mass439.075043 Da
  • ChemSpider ID18477666

More details:

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

Benzenesulfonamide, N-[3-[(4-fluoro-3-nitrophenyl)amino]-2-quinoxalinyl]- [ACD/Index Name]
N-{3-[(4-Fluor-3-nitrophenyl)amino]-2-chinoxalinyl}benzolsulfonamid [German] [ACD/IUPAC Name]
N-{3-[(4-Fluoro-3-nitrophenyl)amino]-2-quinoxalinyl}benzenesulfonamide [ACD/IUPAC Name]
N-{3-[(4-Fluoro-3-nitrophényl)amino]-2-quinoxalinyl}benzènesulfonamide [French] [ACD/IUPAC Name]
{3-[(4-fluoro-3-nitrophenyl)amino]quinoxalin-2-yl}(phenylsulfonyl)amine
881564-35-8 [RN]
N-(3-((4-fluoro-3-nitrophenyl)amino)quinoxalin-2-yl)benzenesulfonamide
N-[3-(4-fluoro-3-nitroanilino)quinoxalin-2-yl]benzenesulfonamide
N-[3-(4-Fluoro-3-nitro-phenylamino)-quinoxalin-2-yl]-benzenesulfonamide
N-{3-[(4-fluoro-3-nitrophenyl)amino]quinoxalin-2-yl}benzenesulfonamide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 610.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.2±34.3 °C
    Index of Refraction: 1.724
    Molar Refractivity: 111.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 924.10
    ACD/KOC (pH 5.5): 4402.18
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 79.71
    ACD/KOC (pH 7.4): 379.70
    Polar Surface Area: 138 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 82.0±3.0 dyne/cm
    Molar Volume: 281.2±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-014  (Modified Grain method)
    Subcooled liquid VP: 2.96E-011 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):  0.403
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.526E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6823
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8244
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5828
 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):  3.95E-009 Pa (2.96E-011 mm Hg)
  Log Koa (Koawin est  ): 19.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  760 
       Octanol/air (Koa) model:  9.84E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.6102 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 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    :  1.721E+005
      Log Koc:  5.236 

 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 = 2.577 (BCF = 377.7)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+014  hours   (4.607E+012 days)
    Half-Life from Model Lake : 1.206E+015  hours   (5.026E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       1.01e-006       1.87         1000       
   Water     3.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.2             3.89e+004    0          
     Persistence Time: 8.34e+003 hr

    Click to predict properties on the Chemicalize site


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