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Search term: HHCXOFYGBAPOJR-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-Amino-N-(4-sulfamoylbenzyl)benzenesulfonamide | C13H15N3O4S2

4-Amino-N-(4-sulfamoylbenzyl)benzenesulfonamide

  • Molecular FormulaC13H15N3O4S2
  • Average mass341.406 Da
  • Monoisotopic mass341.050385 Da
  • ChemSpider ID3622688

More details:

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

4-Amino-N-(4-sulfamoylbenzyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(4-sulfamoylbenzyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(4-sulfamoylbenzyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-amino-N-[[4-(aminosulfonyl)phenyl]methyl]- [ACD/Index Name]
345970-47-0 [RN]
4-({[(4-aminophenyl)sulfonyl]amino}methyl)benzenesulfonamide
4-(4-aminophenylsulfonamidomethyl)-1-benzenesulfonamide
4-amino-N-[4-(aminosulfonyl)benzyl]benzenesulfonamide
5-[(4-Amino-benzenesulfonylamino)-methyl]-benzene-4-sulfonic acid amide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL266026/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 621.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.4±34.3 °C
Index of Refraction: 1.650
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.89
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.82
Polar Surface Area: 149 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 232.0±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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  6921
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2367.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.152E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -13.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3513
   Biowin2 (Non-Linear Model)     :   0.0231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4512
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2125
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 13.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  2.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7365 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2170
      Log Koc:  3.336 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.226E+011  hours   (2.178E+010 days)
    Half-Life from Model Lake : 5.701E+012  hours   (2.375E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.65e-005       7.84         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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