ChemSpider 2D Image | 3,7-Dinitrodibenzo[b,d]thiophene-2,8-diamine 5,5-dioxide | C12H8N4O6S

3,7-Dinitrodibenzo[b,d]thiophene-2,8-diamine 5,5-dioxide

  • Molecular FormulaC12H8N4O6S
  • Average mass336.280 Da
  • Monoisotopic mass336.016449 Da
  • ChemSpider ID263786

More details:

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

3,7-Dinitrodibenzo[b,d]thiophen-2,8-diamin-5,5-dioxid [German] [ACD/IUPAC Name]
3,7-Dinitrodibenzo[b,d]thiophene-2,8-diamine 5,5-dioxide [ACD/IUPAC Name]
5,5-Dioxyde de 3,7-dinitrodibenzo[b,d]thiophène-2,8-diamine [French] [ACD/IUPAC Name]
Dibenzo[b,d]thiophene-2,8-diamine, 3,7-dinitro-, 5,5-dioxide [ACD/Index Name]
3,7-dinitro-5,5-dioxodibenzothiophene-2,8-diamine
53461-44-2 [RN]

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

ChemDiv1_019193 [DBID]
NSC170932 [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: 698.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 375.9±31.5 °C
Index of Refraction: 1.789
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.04
ACD/KOC (pH 5.5): 318.46
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.04
ACD/KOC (pH 7.4): 318.46
Polar Surface Area: 186 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 101.9±3.0 dyne/cm
Molar Volume: 183.1±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-012  (Modified Grain method)
    Subcooled liquid VP: 5.78E-010 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):  3.124
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56342 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.541E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -14.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4901
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8470  (months      )
   Biowin4 (Primary Survey Model) :   2.9290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9460
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5294
 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):  7.71E-008 Pa (5.78E-010 mm Hg)
  Log Koa (Koawin est  ): 17.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.9 
       Octanol/air (Koa) model:  3.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3633 E-12 cm3/molecule-sec
      Half-Life =     1.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1764
      Log Koc:  3.246 

 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 = 1.347 (BCF = 22.22)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.327E+013  hours   (5.53E+011 days)
    Half-Life from Model Lake : 1.448E+014  hours   (6.032E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       1.11e-006       34.9         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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