ChemSpider 2D Image | Megasul | C12H8N2O4S2

Megasul

  • Molecular FormulaC12H8N2O4S2
  • Average mass308.333 Da
  • Monoisotopic mass307.992554 Da
  • ChemSpider ID10385

More details:

Featured data source
The Merck Index Online

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

1,1'-Disulfandiylbis(3-nitrobenzol) [German] [ACD/IUPAC Name]
1,1'-Disulfanediylbis(3-nitrobenzene) [ACD/IUPAC Name]
1,1'-Disulfanediylbis(3-nitrobenzène) [French] [ACD/IUPAC Name]
208-677-6 [EINECS]
3,3'-Dinitrodiphenyl disulfide
3-Nitrophenyl disulfide
4OJ0BVA4VQ
537-91-7 [RN]
Bis(3-nitrophenyl) Disulfide
Bis(3-nitrophenyl)disulfide
More...

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

AI3-16907 [DBID]
AIDS155387 [DBID]
AIDS-155387 [DBID]
AIDS159903 [DBID]
AIDS-159903 [DBID]
CCRIS 5955 [DBID]
N21006_ALDRICH [DBID]
NCGC00091308-01 [DBID]
NSC 3103 [DBID]
NSC 42172 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 443.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 222.1±24.6 °C
Index of Refraction: 1.718
Molar Refractivity: 79.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 573.25
ACD/KOC (pH 5.5): 3281.16
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 573.25
ACD/KOC (pH 7.4): 3281.16
Polar Surface Area: 142 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 201.8±5.0 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) =  3.94
    Log Kow (Exper. database match) =  4.06
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-007  (Modified Grain method)
    MP  (exp database):  84 deg C
    Subcooled liquid VP: 5.35E-007 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):  1.525
       log Kow used: 4.06 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.884E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (exp database)
  Log Kaw used:  -7.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0093
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1786  (months      )
   Biowin4 (Primary Survey Model) :   3.1861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5146
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3555
 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):  7.13E-005 Pa (5.35E-007 mm Hg)
  Log Koa (Koawin est  ): 11.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  0.0914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.88 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.1968 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.77E+004
      Log Koc:  4.442 

 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 = 2.426 (BCF = 266.8)
       log Kow used: 4.06 (expkow database)

 Volatilization from Water:
    Henry LC:  7.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.363E+006  hours   (5.681E+004 days)
    Half-Life from Model Lake : 1.487E+007  hours   (6.198E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00367         1.13         1000       
   Water     8.98            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.12            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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