ChemSpider 2D Image | N-(3,5-Dimethylphenyl)-4-fluoro-3-methylbenzenesulfonamide | C15H16FNO2S

N-(3,5-Dimethylphenyl)-4-fluoro-3-methylbenzenesulfonamide

  • Molecular FormulaC15H16FNO2S
  • Average mass293.356 Da
  • Monoisotopic mass293.088562 Da
  • ChemSpider ID5890566

More details:

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

Benzenesulfonamide, N-(3,5-dimethylphenyl)-4-fluoro-3-methyl- [ACD/Index Name]
N-(3,5-Dimethylphenyl)-4-fluor-3-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylphenyl)-4-fluoro-3-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(3,5-Diméthylphényl)-4-fluoro-3-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
(3,5-dimethylphenyl)[(4-fluoro-3-methylphenyl)sulfonyl]amine
873673-28-0 [RN]
N-(3,5-Dimethyl-phenyl)-4-fluoro-3-methyl-benzenesulfonamide
PGXXYBHGURGHNK-UHFFFAOYSA-N

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

AP-263/42699035 [DBID]
ZINC05234376 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 417.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.4±31.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 77.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1200.53
    ACD/KOC (pH 5.5): 5564.36
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 958.85
    ACD/KOC (pH 7.4): 4444.19
    Polar Surface Area: 55 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 231.6±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-007  (Modified Grain method)
    Subcooled liquid VP: 5.72E-006 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):  2.026
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -4.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0381
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9194  (months      )
   Biowin4 (Primary Survey Model) :   3.2324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0305
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8518
 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):  0.000763 Pa (5.72E-006 mm Hg)
  Log Koa (Koawin est  ): 9.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  0.000485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.0374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7559
      Log Koc:  3.878 

 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 = 2.745 (BCF = 556.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2749  hours   (114.5 days)
    Half-Life from Model Lake : 3.013E+004  hours   (1256 days)

 Removal In Wastewater Treatment:
    Total removal:              54.45  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0327          1.28         1000       
   Water     11.9            1.44e+003    1000       
   Soil      77.1            2.88e+003    1000       
   Sediment  10.9            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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