ChemSpider 2D Image | 2,1,3-Benzothiadiazole-4,5-diamine | C6H6N4S

2,1,3-Benzothiadiazole-4,5-diamine

  • Molecular FormulaC6H6N4S
  • Average mass166.204 Da
  • Monoisotopic mass166.031311 Da
  • ChemSpider ID672018

More details:






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

1711-66-6 [RN]
2,1,3-Benzothiadiazol-4,5-diamin [German] [ACD/IUPAC Name]
2,1,3-Benzothiadiazole-4,5-diamine [ACD/Index Name] [ACD/IUPAC Name]
2,1,3-Benzothiadiazole-4,5-diamine [French] [ACD/Index Name] [ACD/IUPAC Name]
2,1,3-Benzothiadiazole-2(S(sup IV))-4,5-diamine
83797-51-7 [RN]
85197-20-2 [RN]
Benzo[1,2,5]thiadiazole-4,5-diamine
benzo[c]1,2,5-thiadiazole-4,5-diamine
MFCD00457937

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

EU-0034785 [DBID]
ZINC00247760 [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: 372.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.9±22.3 °C
    Index of Refraction: 1.867
    Molar Refractivity: 47.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.63
    ACD/KOC (pH 5.5): 49.29
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.63
    ACD/KOC (pH 7.4): 49.32
    Polar Surface Area: 106 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 106.5±3.0 dyne/cm
    Molar Volume: 104.0±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) =  0.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  359.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  146.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.65E-006  (Modified Grain method)
        Subcooled liquid VP: 8E-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):  3.45e+004
           log Kow used: 0.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4822e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Anilines (amino-ortho)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.41E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.947E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.31  (KowWin est)
      Log Kaw used:  -10.006  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.316
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2009
       Biowin2 (Non-Linear Model)     :   0.0405
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5620  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3912  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0813
       Biowin6 (MITI Non-Linear Model):   0.0112
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0896
     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):  0.0107 Pa (8E-005 mm Hg)
      Log Koa (Koawin est  ): 10.316
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000281 
           Octanol/air (Koa) model:  0.00508 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0101 
           Mackay model           :  0.022 
           Octanol/air (Koa) model:  0.289 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.642 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  295.2
          Log Koc:  2.470 
    
     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: 0.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.132E+008  hours   (1.305E+007 days)
        Half-Life from Model Lake : 3.417E+009  hours   (1.424E+008 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       3.36e-005       1.28         1000       
       Water     45.1            900          1000       
       Soil      54.8            1.8e+003     1000       
       Sediment  0.0883          8.1e+003     0          
         Persistence Time: 991 hr
    
    
    
    
                        

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