ChemSpider 2D Image | 4-[2-({[5-(3-Chloro-4-fluorophenyl)-2-furyl]methyl}amino)ethyl]benzenesulfonamide | C19H18ClFN2O3S

4-[2-({[5-(3-Chloro-4-fluorophenyl)-2-furyl]methyl}amino)ethyl]benzenesulfonamide

  • Molecular FormulaC19H18ClFN2O3S
  • Average mass408.874 Da
  • Monoisotopic mass408.071075 Da
  • ChemSpider ID3911884

More details:

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

4-[2-({[5-(3-Chlor-4-fluorphenyl)-2-furyl]methyl}amino)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[2-({[5-(3-Chloro-4-fluorophenyl)-2-furyl]methyl}amino)ethyl]benzenesulfonamide [ACD/IUPAC Name]
4-[2-({[5-(3-Chloro-4-fluorophényl)-2-furyl]méthyl}amino)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[2-[[[5-(3-chloro-4-fluorophenyl)-2-furanyl]methyl]amino]ethyl]- [ACD/Index Name]
4-(2-{[5-(3-Chloro-4-fluoro-phenyl)-furan-2-ylmethyl]-amino}-ethyl)-benzenesulfonamide
4-[2-({[5-(3-CHLORO-4-FLUOROPHENYL)FURAN-2-YL]METHYL}AMINO)ETHYL]BENZENE-1-SULFONAMIDE
4-[2-({[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl}amino)ethyl]benzenesulfonamide
4-[2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]ethyl]benzenesulfonamide
892599-15-4 [RN]
AC1NGI6A
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 569.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 298.2±32.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 103.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 1.86
    ACD/KOC (pH 5.5): 11.60
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 94.67
    ACD/KOC (pH 7.4): 589.83
    Polar Surface Area: 94 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 301.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-011  (Modified Grain method)
    Subcooled liquid VP: 3.7E-009 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):  13.68
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3447 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.478E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2310
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6317  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0807  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4354
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3509
 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):  4.93E-007 Pa (3.7E-009 mm Hg)
  Log Koa (Koawin est  ): 14.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08 
       Octanol/air (Koa) model:  59.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.3387 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.97E+006
      Log Koc:  6.295 

 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 = 2.278 (BCF = 189.6)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.585E+009  hours   (6.604E+007 days)
    Half-Life from Model Lake : 1.729E+010  hours   (7.204E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000451        1.97         1000       
   Water     4.25            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.29            3.89e+004    0          
     Persistence Time: 7.86e+003 hr

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