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

[1,2,5]Thiadiazolo[3,4-e][2,1,3]benzothiadiazole

  • 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]
[1,2,5]thiadiazolo[3,4-g][2,1,3]benzothiadiazole
211-16-5 [RN]
AC1LG5CQ
AGN-PC-0JW3LM
AKOS003197216
benzo[1,2-c:3,4-c']bis([1,2,5]thiadiazole)
More...

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

    Click to predict properties on the Chemicalize site


    Advertisement