ChemSpider 2D Image | Disulon | C12H13N3O4S2

Disulon

  • Molecular FormulaC12H13N3O4S2
  • Average mass327.379 Da
  • Monoisotopic mass327.034760 Da
  • ChemSpider ID61646

More details:

Featured data source
The Merck Index Online

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

4-(4'-Aminobenzenesulfonamido)benzenesulfonamide
4-Aminobenzenesulfono-p-sulfamoylanilide
4-Amino-N-(4-sulfamoylphenyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-(4-sulfamoylphényl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-(4-sulfamoylphenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-amino-N-[4-(aminosulfonyl)phenyl]benzenesulfonamide
4'-Sulfamoylsulfanilanilide
547-52-4 [RN]
Albasil C
Benzenesulfonamide, 4-amino-N-[4-(aminosulfonyl)phenyl]- [ACD/Index Name]
More...

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

DB 32 [DBID]
AE-641/08495046 [DBID]
AIDS008157 [DBID]
AIDS-008157 [DBID]
BAS 02102365 [DBID]
MLS000071853 [DBID]
SMR000011065 [DBID]
ZINC00143548 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 594.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.3±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 80.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.67
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.40
Polar Surface Area: 149 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 76.8±3.0 dyne/cm
Molar Volume: 209.8±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) =  0.09
    Log Kow (Exper. database match) =  0.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-010  (Modified Grain method)
    MP  (exp database):  137 deg C
    Subcooled liquid VP: 4.72E-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):  4255
       log Kow used: 0.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  570 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.33 mg/L
    Wat Sol (Exper. database match) =  570.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.563E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (exp database)
  Log Kaw used:  -12.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3579
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3537
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  6.29E-007 Pa (4.72E-009 mm Hg)
  Log Koa (Koawin est  ): 12.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77 
       Octanol/air (Koa) model:  2.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1345 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1566
      Log Koc:  3.195 

 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: 0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  6.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+011  hours   (6.843E+009 days)
    Half-Life from Model Lake : 1.792E+012  hours   (7.465E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.39e-006       7.99         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

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