ChemSpider 2D Image | 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE | C2H4N4O2S2

5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE

  • Molecular FormulaC2H4N4O2S2
  • Average mass180.209 Da
  • Monoisotopic mass179.977570 Da
  • ChemSpider ID76431

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

1,3,4-Thiadiazole-2-sulfonamide, 5-amino- [ACD/Index Name]
14949-00-9 [RN]
5-Amino-1,3,4-thiadiazol-2-sulfonamid [German] [ACD/IUPAC Name]
5-Amino-1,3,4-thiadiazole-2-sulfonamide [French] [ACD/IUPAC Name]
5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE [ACD/IUPAC Name]
1,3,4-Thiadiazole-2-sulfonamide, 5-amino- (8CI)(9CI)
1,3,4-Thiadiazole-5-sulfonamide, 2-amino-
1189916-55-9 [RN]
15182-83-9 [RN]
1SA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F687N81LIZ [DBID]
CL 5343 [DBID]
NSC 22979 [DBID]
NSC22979 [DBID]
UNII:F687N81LIZ [DBID]
UNII-F687N81LIZ [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.9±0.1 g/cm3
    Boiling Point: 484.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.6±24.0 °C
    Index of Refraction: 1.681
    Molar Refractivity: 36.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.90
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.30
    ACD/LogD (pH 7.4): -0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.77
    Polar Surface Area: 149 Å2
    Polarizability: 14.5±0.5 10-24cm3
    Surface Tension: 115.9±3.0 dyne/cm
    Molar Volume: 96.6±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) =  -1.44
        Log Kow (Exper. database match) =  -0.90
           Exper. Ref:  Hansch,C & Leo,A (1985)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  384.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  158.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.16E-007  (Modified Grain method)
        Subcooled liquid VP: 1.92E-005 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):  3.225e+005
           log Kow used: -0.90 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.32E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.999E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.90  (exp database)
      Log Kaw used:  -11.753  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.853
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4280
       Biowin2 (Non-Linear Model)     :   0.1889
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6660  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0184
       Biowin6 (MITI Non-Linear Model):   0.0198
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5583
     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):  0.00256 Pa (1.92E-005 mm Hg)
      Log Koa (Koawin est  ): 10.853
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00117 
           Octanol/air (Koa) model:  0.0175 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0406 
           Mackay model           :  0.0857 
           Octanol/air (Koa) model:  0.583 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.7000 E-12 cm3/molecule-sec
          Half-Life =    15.280 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0632 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.364
          Log Koc:  0.374 
    
     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: -0.90 (expkow database)
    
     Volatilization from Water:
        Henry LC:  4.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.819E+010  hours   (7.58E+008 days)
        Half-Life from Model Lake : 1.985E+011  hours   (8.27E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       6.37e-007       367          1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 974 hr
    
    
    
    
                        

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