ChemSpider 2D Image | 4-[(E)-{[5-(4-Sulfamoylphenyl)-2-furyl]methylene}amino]benzenesulfonamide | C17H15N3O5S2

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

  • Molecular FormulaC17H15N3O5S2
  • Average mass405.448 Da
  • Monoisotopic mass405.045319 Da
  • ChemSpider ID1281162

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-{[5-(4-Sulfamoylphenyl)-2-furyl]methylen}amino]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[(E)-{[5-(4-Sulfamoylphenyl)-2-furyl]methylene}amino]benzenesulfonamide [ACD/IUPAC Name]
4-[(E)-{[5-(4-Sulfamoylphényl)-2-furyl]méthylène}amino]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[(1E)-[5-[4-(aminosulfonyl)phenyl]-2-furanyl]methylene]amino]- [ACD/Index Name]
4-[((1E)-{5-[4-(aminosulfonyl)phenyl]-2-furyl}methylene)amino]benzenesulfonamide

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

ZINC01786981 [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: 692.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 372.4±34.3 °C
Index of Refraction: 1.684
Molar Refractivity: 101.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.05
ACD/KOC (pH 5.5): 94.71
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.04
ACD/KOC (pH 7.4): 94.40
Polar Surface Area: 163 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 67.3±7.0 dyne/cm
Molar Volume: 266.0±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-013  (Modified Grain method)
    Subcooled liquid VP: 6.14E-011 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):  332.4
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.600E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -11.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5545
   Biowin2 (Non-Linear Model)     :   0.0602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4216
   Biowin6 (MITI Non-Linear Model):   0.0004
 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):  8.19E-009 Pa (6.14E-011 mm Hg)
  Log Koa (Koawin est  ): 12.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  366 
       Octanol/air (Koa) model:  1.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.7887 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.443E+005
      Log Koc:  5.537 

 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 = 0.139 (BCF = 1.377)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.546E+010  hours   (1.061E+009 days)
    Half-Life from Model Lake : 2.778E+011  hours   (1.157E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.014           2.92         1000       
   Water     40.1            900          1000       
   Soil      59.8            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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