ChemSpider 2D Image | [1,2,5]Thiadiazolo[3,4-e][2,1,3]benzothiadiazole | C6H2N4S2


  • Molecular FormulaC6H2N4S2
  • Average mass194.237 Da
  • Monoisotopic mass193.972092 Da
  • ChemSpider ID669301

More details:

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

[1,2,5]Thiadiazolo[3,4-e][2,1,3]benzothiadiazol [German] [ACD/IUPAC Name]
[1,2,5]Thiadiazolo[3,4-e][2,1,3]benzothiadiazole [ACD/IUPAC Name]
[1,2,5]Thiadiazolo[3,4-e][2,1,3]benzothiadiazole [French] [ACD/IUPAC Name]
Benzo[1,2-c:3,4-c']bis[1,2,5]thiadiazole [ACD/Index Name]
211-16-5 [RN]

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

AG-670/31544015 [DBID]
EU-0067230 [DBID]
ZINC00240915 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 324.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 153.1±10.8 °C
    Index of Refraction: 1.903
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.94
    ACD/KOC (pH 5.5): 205.40
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.94
    ACD/KOC (pH 7.4): 205.40
    Polar Surface Area: 108 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 114.0±3.0 dyne/cm
    Molar Volume: 109.5±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) =  0.70
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  361.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  147.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.97E-006  (Modified Grain method)
        Subcooled liquid VP: 7.04E-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):  909.1
           log Kow used: 0.70 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18340 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.94E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.116E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.70  (KowWin est)
      Log Kaw used:  -5.547  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.247
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6551
       Biowin2 (Non-Linear Model)     :   0.5623
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1507
       Biowin6 (MITI Non-Linear Model):   0.0551
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6452
     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):  0.00939 Pa (7.04E-005 mm Hg)
      Log Koa (Koawin est  ): 6.247
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00032 
           Octanol/air (Koa) model:  4.34E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0114 
           Mackay model           :  0.0249 
           Octanol/air (Koa) model:  3.47E-005 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
          Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    64.176 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  71.94
          Log Koc:  1.857 
     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: 0.70 (estimated)
     Volatilization from Water:
        Henry LC:  6.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.176E+004  hours   (490 days)
        Half-Life from Model Lake : 1.284E+005  hours   (5350 days)
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       1.29            128          1000       
       Water     38.2            360          1000       
       Soil      60.5            720          1000       
       Sediment  0.0732          3.24e+003    0          
         Persistence Time: 527 hr

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