ChemSpider 2D Image | 3-Chloro-N-{3-[(tetrahydro-2-furanylmethyl)amino]-2-quinoxalinyl}benzenesulfonamide | C19H19ClN4O3S

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

  • Molecular FormulaC19H19ClN4O3S
  • Average mass418.897 Da
  • Monoisotopic mass418.086639 Da
  • ChemSpider ID3040028

More details:

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

3-Chlor-N-{3-[(tetrahydro-2-furanylmethyl)amino]-2-chinoxalinyl}benzolsulfonamid [German] [ACD/IUPAC Name]
3-Chloro-N-{3-[(tetrahydro-2-furanylmethyl)amino]-2-quinoxalinyl}benzenesulfonamide [ACD/IUPAC Name]
3-Chloro-N-{3-[(tétrahydro-2-furanylméthyl)amino]-2-quinoxalinyl}benzènesulfonamide [French] [ACD/IUPAC Name]
benzenesulfonamide, 3-chloro-N-[(2Z)-3-[[(tetrahydro-2-furanyl)methyl]amino]-2(1H)-quinoxalinylidene]-
Benzenesulfonamide, 3-chloro-N-[3-[[(tetrahydro-2-furanyl)methyl]amino]-2-quinoxalinyl]- [ACD/Index Name]
[(3-chlorophenyl)sulfonyl]{3-[(oxolan-2-ylmethyl)amino]quinoxalin-2-yl}amine
3-chloro-N-(3-(((tetrahydrofuran-2-yl)methyl)amino)quinoxalin-2-yl)benzenesulfonamide
3-chloro-N-(3-{[(oxolan-2-yl)methyl]amino}quinoxalin-2-yl)benzene-1-sulfonamide
3-chloro-N-[(2Z)-3-[(tetrahydrofuran-2-ylmethyl)amino]quinoxalin-2(1H)-ylidene]benzenesulfonamide
3-chloro-N-[3-(oxolan-2-ylmethylamino)quinoxalin-2-yl]benzenesulfonamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 625.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 332.1±34.3 °C
    Index of Refraction: 1.682
    Molar Refractivity: 108.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 629.87
    ACD/KOC (pH 5.5): 3352.63
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 56.51
    ACD/KOC (pH 7.4): 300.78
    Polar Surface Area: 102 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 72.1±3.0 dyne/cm
    Molar Volume: 286.3±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-012  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  2.868
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.691E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -15.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2154
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9232  (months      )
   Biowin4 (Primary Survey Model) :   2.9599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4974
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1593
 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):  4.79E-008 Pa (3.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.7 
       Octanol/air (Koa) model:  1.43E+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 = 102.0836 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 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    :  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 = 1.925 (BCF = 84.07)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+014  hours   (4.623E+012 days)
    Half-Life from Model Lake :  1.21E+015  hours   (5.043E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       2.15e-007       2.52         1000       
   Water     9.38            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.643           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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