ChemSpider 2D Image | 4H,8H-Benzo[1,2-c:4,5-c']bis[1,2,5]thiadiazol-4,8-dione | C6N4O2S2

4H,8H-Benzo[1,2-c:4,5-c']bis[1,2,5]thiadiazol-4,8-dione

  • Molecular FormulaC6N4O2S2
  • Average mass224.220 Da
  • Monoisotopic mass223.946259 Da
  • ChemSpider ID533930

More details:






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

4H,8H-[1,2,5]Thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4,8-dion [German] [ACD/IUPAC Name]
4H,8H-[1,2,5]Thiadiazolo[3,4-f][2,1,3]benzothiadiazole-4,8-dione [ACD/IUPAC Name]
4H,8H-[1,2,5]Thiadiazolo[3,4-f][2,1,3]benzothiadiazole-4,8-dione [French] [ACD/IUPAC Name]
4H,8H-Benzo[1,2-c:4,5-c']bis[1,2,5]thiadiazol-4,8-dione
4H,8H-Benzo[1,2-c:4,5-c']bis[1,2,5]thiadiazole-4,8-dione [ACD/Index Name]
5,11-dithia-4,6,10,12-tetraazatricyclo[7.3.0.0³,?]dodeca-1(12),3,6,9-tetraene-2,8-dione
83274-15-1 [RN]
MFCD11502748

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

Density: 2.0±0.1 g/cm3
Boiling Point: 443.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.8±25.9 °C
Index of Refraction: 1.809
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.61
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.61
Polar Surface Area: 142 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 147.8±3.0 dyne/cm
Molar Volume: 110.9±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-007  (Modified Grain method)
    Subcooled liquid VP: 9.96E-006 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):  222.4
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25514 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.855E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -9.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6545
   Biowin2 (Non-Linear Model)     :   0.2533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2806
   Biowin6 (MITI Non-Linear Model):   0.0928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0523
 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):  0.00133 Pa (9.96E-006 mm Hg)
  Log Koa (Koawin est  ): 9.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.0007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0754 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.053 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4000 E-12 cm3/molecule-sec
      Half-Life =     7.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.039E+008  hours   (8.495E+006 days)
    Half-Life from Model Lake : 2.224E+009  hours   (9.267E+007 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       6.62e-005       183          1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr




                    

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