ChemSpider 2D Image | 4-[2-({[5-(3-Chlorophenyl)-2-furyl]methyl}amino)ethyl]benzenesulfonamide | C19H19ClN2O3S

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

  • Molecular FormulaC19H19ClN2O3S
  • Average mass390.884 Da
  • Monoisotopic mass390.080475 Da
  • ChemSpider ID3911026

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

4-[2-({[5-(3-Chlorophenyl)-2-furyl]methyl}amino)ethyl]benzenesulfonamide [ACD/IUPAC Name]
4-[2-({[5-(3-Chlorophényl)-2-furyl]méthyl}amino)éthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[2-({[5-(3-Chlorphenyl)-2-furyl]methyl}amino)ethyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[2-[[[5-(3-chlorophenyl)-2-furanyl]methyl]amino]ethyl]- [ACD/Index Name]
4-(2-{[5-(3-Chloro-phenyl)-furan-2-ylmethyl]-amino}-ethyl)-benzenesulfonamide
4-[2-({[5-(3-CHLOROPHENYL)FURAN-2-YL]METHYL}AMINO)ETHYL]BENZENE-1-SULFONAMIDE
4-[2-({[5-(3-chlorophenyl)furan-2-yl]methyl}amino)ethyl]benzenesulfonamide
4-[2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]ethyl]benzenesulfonamide
892591-62-7 [RN]
AC1NGGKM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369996 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 569.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.5±32.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 103.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 1.68
    ACD/KOC (pH 5.5): 10.45
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 85.85
    ACD/KOC (pH 7.4): 532.60
    Polar Surface Area: 94 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 297.3±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-011  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  26.23
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.902E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5875
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0784  (months      )
   Biowin4 (Primary Survey Model) :   3.0932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3911
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4463
 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):  4.21E-007 Pa (3.16E-009 mm Hg)
  Log Koa (Koawin est  ): 14.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12 
       Octanol/air (Koa) model:  43.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.2890 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 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    :  1.192E+006
      Log Koc:  6.076 

 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 = 2.124 (BCF = 132.9)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.809E+009  hours   (7.536E+007 days)
    Half-Life from Model Lake : 1.973E+010  hours   (8.221E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00127         1.71         1000       
   Water     9.06            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.2             1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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