ChemSpider 2D Image | N-{3-[(2-Chlorophenyl)amino]-2-quinoxalinyl}-4-methoxybenzenesulfonamide | C21H17ClN4O3S

N-{3-[(2-Chlorophenyl)amino]-2-quinoxalinyl}-4-methoxybenzenesulfonamide

  • Molecular FormulaC21H17ClN4O3S
  • Average mass440.903 Da
  • Monoisotopic mass440.070984 Da
  • ChemSpider ID1166688

More details:

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

Benzenesulfonamide, N-[3-[(2-chlorophenyl)amino]-2-quinoxalinyl]-4-methoxy- [ACD/Index Name]
N-{3-[(2-Chlorophenyl)amino]-2-quinoxalinyl}-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-{3-[(2-Chlorophényl)amino]-2-quinoxalinyl}-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-{3-[(2-Chlorphenyl)amino]-2-chinoxalinyl}-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
714254-75-8 [RN]
N-[(2Z)-3-[(2-chlorophenyl)amino]quinoxalin-2(1H)-ylidene]-4-methoxybenzenesulfonamide
N-[3-(2-chloroanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
N-[3-(2-Chloro-phenylamino)-quinoxalin-2-yl]-4-methoxy-benzenesulfonamide
N-{3-[(2-CHLOROPHENYL)AMINO]QUINOXALIN-2-YL}-4-METHOXYBENZENE-1-SULFONAMIDE
N-{3-[(2-chlorophenyl)amino]quinoxalin-2-yl}-4-methoxybenzenesulfonamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 591.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.7±32.9 °C
    Index of Refraction: 1.702
    Molar Refractivity: 116.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 5.16
    ACD/BCF (pH 5.5): 4779.39
    ACD/KOC (pH 5.5): 14514.57
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 567.74
    ACD/KOC (pH 7.4): 1724.18
    Polar Surface Area: 102 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 72.1±3.0 dyne/cm
    Molar Volume: 301.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-013  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  0.4997
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2534
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8252  (months      )
   Biowin4 (Primary Survey Model) :   3.0150  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4568
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8907
 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):  7.49E-009 Pa (5.62E-011 mm Hg)
  Log Koa (Koawin est  ): 18.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  400 
       Octanol/air (Koa) model:  7.89E+005 
   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 = 181.0878 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 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    :  1.062E+005
      Log Koc:  5.026 

 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 = 2.484 (BCF = 305.1)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+013  hours   (4.879E+011 days)
    Half-Life from Model Lake : 1.277E+014  hours   (5.322E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.37e-005       1.42         1000       
   Water     8.31            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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