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

More details:

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, version: 14.00

    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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