ChemSpider 2D Image | 4-Fluoro-N-(2-isopropyl-6-methylphenyl)benzenesulfonamide | C16H18FNO2S

4-Fluoro-N-(2-isopropyl-6-methylphenyl)benzenesulfonamide

  • Molecular FormulaC16H18FNO2S
  • Average mass307.383 Da
  • Monoisotopic mass307.104218 Da
  • ChemSpider ID775854

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

4-Fluor-N-(2-isopropyl-6-methylphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-(2-isopropyl-6-methylphenyl)benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-(2-isopropyl-6-méthylphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-FLUORO-N-[2-METHYL-6-(PROPAN-2-YL)PHENYL]BENZENE-1-SULFONAMIDE
Benzenesulfonamide, 4-fluoro-N-[2-methyl-6-(1-methylethyl)phenyl]- [ACD/Index Name]
[(4-fluorophenyl)sulfonyl][6-methyl-2-(methylethyl)phenyl]amine
4-Fluoro-N-(2-isopropyl-6-methyl-phenyl)-benzenesulfonamide
4-fluoro-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
4-fluoro-N-[2-methyl-6-(propan-2-yl)phenyl]benzenesulfonamide
545370-76-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13147274 [DBID]
ZINC00461362 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 405.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 199.1±31.5 °C
    Index of Refraction: 1.577
    Molar Refractivity: 82.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 347.94
    ACD/KOC (pH 5.5): 2294.07
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 306.92
    ACD/KOC (pH 7.4): 2023.60
    Polar Surface Area: 55 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 249.1±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-007  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  0.8244
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.861E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -4.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0994
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9632  (months      )
   Biowin4 (Primary Survey Model) :   3.2807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0949
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4442
 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):  0.000588 Pa (4.41E-006 mm Hg)
  Log Koa (Koawin est  ): 9.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0051 
       Octanol/air (Koa) model:  0.000711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  0.0538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8602 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.453E+004
      Log Koc:  4.162 

 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 = 3.024 (BCF = 1056)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1759  hours   (73.31 days)
    Half-Life from Model Lake : 1.934E+004  hours   (805.9 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.35  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       0.0813          3.9          1000       
   Water     9.81            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  21              1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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