ChemSpider 2D Image | N-(2,3-Dimethyl-6-quinoxalinyl)-3-(trifluoromethyl)benzenesulfonamide | C17H14F3N3O2S

N-(2,3-Dimethyl-6-quinoxalinyl)-3-(trifluoromethyl)benzenesulfonamide

  • Molecular FormulaC17H14F3N3O2S
  • Average mass381.372 Da
  • Monoisotopic mass381.075867 Da
  • ChemSpider ID2992444

More details:

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

Benzenesulfonamide, N-(2,3-dimethyl-6-quinoxalinyl)-3-(trifluoromethyl)- [ACD/Index Name]
N-(2,3-Dimethyl-6-chinoxalinyl)-3-(trifluormethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethyl-6-quinoxalinyl)-3-(trifluoromethyl)benzenesulfonamide [ACD/IUPAC Name]
N-(2,3-Diméthyl-6-quinoxalinyl)-3-(trifluorométhyl)benzènesulfonamide [French] [ACD/IUPAC Name]
672950-09-3 [RN]
MFCD02187183 [MDL number]
N-(2,3-dimethylquinoxalin-6-yl)-3-(trifluoromethyl)benzene-1-sulfonamide

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

Bionet1_004265 [DBID]
ZINC03997581 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 499.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.6±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 91.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1102.92
    ACD/KOC (pH 5.5): 5208.50
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 410.37
    ACD/KOC (pH 7.4): 1937.96
    Polar Surface Area: 80 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 265.2±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-010  (Modified Grain method)
    Subcooled liquid VP: 7.4E-008 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):  2.212
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.110E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1549
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6937  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2299
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5755
 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):  9.87E-006 Pa (7.4E-008 mm Hg)
  Log Koa (Koawin est  ): 12.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6744 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.481E+005
      Log Koc:  5.171 

 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 = 2.236 (BCF = 172.2)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.795E+006  hours   (3.665E+005 days)
    Half-Life from Model Lake : 9.595E+007  hours   (3.998E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00354         6.64         1000       
   Water     4.41            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.13            3.89e+004    0          
     Persistence Time: 7.61e+003 hr

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