ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)-4-fluorobenzenesulfonamide | C15H16FNO2S

N-(2-Ethyl-6-methylphenyl)-4-fluorobenzenesulfonamide

  • Molecular FormulaC15H16FNO2S
  • Average mass293.356 Da
  • Monoisotopic mass293.088562 Da
  • ChemSpider ID696768

More details:






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

Benzenesulfonamide, N-(2-ethyl-6-methylphenyl)-4-fluoro- [ACD/Index Name]
N-(2-Ethyl-6-methylphenyl)-4-fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-4-fluorobenzenesulfonamide [ACD/IUPAC Name]
N-(2-Ethyl-6-methyl-phenyl)-4-fluoro-benzenesulfonamide
N-(2-Éthyl-6-méthylphényl)-4-fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
(6-ethyl-2-methylphenyl)[(4-fluorophenyl)sulfonyl]amine
349397-47-3 [RN]
MFCD01212844
N-(2-ETHYL-6-METHYLPHENYL)-4-FLUOROBENZENE-1-SULFONAMIDE

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

AG-690/11634681 [DBID]
BAS 00625238 [DBID]
BIM-0011612.P001 [DBID]
CBMicro_011644 [DBID]
ZINC00300764 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 403.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.0±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 77.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.68
ACD/KOC (pH 5.5): 1865.70
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 230.20
ACD/KOC (pH 7.4): 1647.60
Polar Surface Area: 55 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 231.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-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):  2.263
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.588E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -4.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0928
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9942  (months      )
   Biowin4 (Primary Survey Model) :   3.3009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0995
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4051
 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  ): 9.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  0.000359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  0.0279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4683 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.961 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    :  9206
      Log Koc:  3.964 

 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 = 2.702 (BCF = 503.5)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2281  hours   (95.03 days)
    Half-Life from Model Lake : 2.503E+004  hours   (1043 days)

 Removal In Wastewater Treatment:
    Total removal:              51.77  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0926          3.92         1000       
   Water     11.9            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  9.72            1.3e+004     0          
     Persistence Time: 1.84e+003 hr




                    

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