ChemSpider 2D Image | N-(2-Ethylphenyl)-2,5-difluorobenzenesulfonamide | C14H13F2NO2S

N-(2-Ethylphenyl)-2,5-difluorobenzenesulfonamide

  • Molecular FormulaC14H13F2NO2S
  • Average mass297.320 Da
  • Monoisotopic mass297.063507 Da
  • ChemSpider ID4972935

More details:

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

Benzenesulfonamide, N-(2-ethylphenyl)-2,5-difluoro- [ACD/Index Name]
N-(2-Ethylphenyl)-2,5-difluorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-2,5-difluorobenzenesulfonamide [ACD/IUPAC Name]
N-(2-Éthylphényl)-2,5-difluorobenzènesulfonamide [French] [ACD/IUPAC Name]
[(2,5-difluorophenyl)sulfonyl](2-ethylphenyl)amine
884629-43-0 [RN]
MFCD05137178
N-(2-Ethyl-phenyl)-2,5-difluoro-benzenesulfonamide

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

ZINC06706649 [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: 406.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 199.7±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 73.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 571.64
    ACD/KOC (pH 5.5): 3270.57
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 428.93
    ACD/KOC (pH 7.4): 2454.07
    Polar Surface Area: 55 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 219.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-005 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):  4.245
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.921E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -4.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9593
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6534  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1354
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0333
 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):  0.00169 Pa (1.27E-005 mm Hg)
  Log Koa (Koawin est  ): 8.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00177 
       Octanol/air (Koa) model:  0.000152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0601 
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2484 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0921 (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 = 2.435 (BCF = 272.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2173  hours   (90.53 days)
    Half-Life from Model Lake : 2.385E+004  hours   (993.7 days)

 Removal In Wastewater Treatment:
    Total removal:              33.38  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0449          4.82         1000       
   Water     6.29            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  3.24            3.89e+004    0          
     Persistence Time: 4.63e+003 hr

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