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ChemSpider 2D Image | N-(4-Fluorophenyl)-4-[(E)-(4-methoxybenzylidene)amino]benzenesulfonamide | C20H17FN2O3S

N-(4-Fluorophenyl)-4-[(E)-(4-methoxybenzylidene)amino]benzenesulfonamide

  • Molecular FormulaC20H17FN2O3S
  • Average mass384.424 Da
  • Monoisotopic mass384.094391 Da
  • ChemSpider ID3184472

  • Double-bond stereo - Double-bond stereo

More details:

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

327069-51-2 [RN]
Benzenesulfonamide, N-(4-fluorophenyl)-4-[[(1E)-(4-methoxyphenyl)methylene]amino]- [ACD/Index Name]
N-(4-Fluorophenyl)-4-[(E)-(4-methoxybenzylidene)amino]benzenesulfonamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-4-[(E)-(4-méthoxybenzylidène)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Fluorophenyl)-4-[[(4-methoxyphenyl)methylene]amino]benzenesulfonamide
N-(4-Fluorophenyl)-4-{[(E)-(4-methoxyphenyl)methylene]amino}benzenesulfonamide
N-(4-Fluorphenyl)-4-[(E)-(4-methoxybenzyliden)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
({4-[(1E)-2-(4-methoxyphenyl)-1-azavinyl]phenyl}sulfonyl)(4-fluorophenyl)amine
(E)-N-(4-fluorophenyl)-4-((4-methoxybenzylidene)amino)benzenesulfonamide
MFCD02157175
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.9±32.9 °C
    Index of Refraction: 1.593
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 601.01
    ACD/KOC (pH 5.5): 3392.45
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 550.95
    ACD/KOC (pH 7.4): 3109.90
    Polar Surface Area: 76 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 307.1±7.0 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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-010  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  1.154
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040602 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.838E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -7.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1136
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8846  (months      )
   Biowin4 (Primary Survey Model) :   3.3837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1297
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1775
 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):  2.28E-006 Pa (1.71E-008 mm Hg)
  Log Koa (Koawin est  ): 12.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5028 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.562E+005
      Log Koc:  5.194 

 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 = 2.474 (BCF = 297.7)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.905E+006  hours   (1.627E+005 days)
    Half-Life from Model Lake :  4.26E+007  hours   (1.775E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.0528          5.9          1000       
   Water     9.98            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  4.01            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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