ChemSpider 2D Image | 4-({(E)-[5-(4-Bromophenyl)-2-furyl]methylene}amino)benzenesulfonamide | C17H13BrN2O3S

4-({(E)-[5-(4-Bromophenyl)-2-furyl]methylene}amino)benzenesulfonamide

  • Molecular FormulaC17H13BrN2O3S
  • Average mass405.266 Da
  • Monoisotopic mass403.983032 Da
  • ChemSpider ID1076528

  • Double-bond stereo - Double-bond stereo

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

4-({(E)-[5-(4-Bromophenyl)-2-furyl]methylene}amino)benzenesulfonamide
4-[(E)-{[5-(4-Bromophenyl)-2-furyl]methylene}amino]benzenesulfonamide [ACD/IUPAC Name]
4-[(E)-{[5-(4-Bromophényl)-2-furyl]méthylène}amino]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[(E)-{[5-(4-Bromphenyl)-2-furyl]methylen}amino]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[(1E)-[5-(4-bromophenyl)-2-furanyl]methylene]amino]- [ACD/Index Name]
(E)-4-(((5-(4-bromophenyl)furan-2-yl)methylene)amino)benzenesulfonamide
327102-85-2 [RN]
4-(([5-(4-BROMOPHENYL)-2-FURYL]METHYLENE)AMINO)BENZENESULFONAMIDE
4-({(E)-[5-(4-bromophenyl)furan-2-yl]methylidene}amino)benzenesulfonamide
4-({[5-(4-bromophenyl)-2-furyl]methylene}amino)benzenesulfonamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01102848 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 598.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.5±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 96.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 151.87
    ACD/KOC (pH 5.5): 1267.92
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 151.70
    ACD/KOC (pH 7.4): 1266.50
    Polar Surface Area: 94 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 56.5±7.0 dyne/cm
    Molar Volume: 261.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-011  (Modified Grain method)
    Subcooled liquid VP: 8.14E-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):  2.382
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -8.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4443
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1676  (months      )
   Biowin4 (Primary Survey Model) :   3.1095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2543
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0851
 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):  1.09E-006 Pa (8.14E-009 mm Hg)
  Log Koa (Koawin est  ): 11.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7495 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.207E+005
      Log Koc:  5.793 

 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 = 2.074 (BCF = 118.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.016E+006  hours   (2.09E+005 days)
    Half-Life from Model Lake : 5.472E+007  hours   (2.28E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0584          3.9          1000       
   Water     11.8            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  1.31            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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