ChemSpider 2D Image | 3,3'-Disulfanediylbis(5-phenyl-1,2-thiazole) | C18H12N2S4

3,3'-Disulfanediylbis(5-phenyl-1,2-thiazole)

  • Molecular FormulaC18H12N2S4
  • Average mass384.561 Da
  • Monoisotopic mass383.988342 Da
  • ChemSpider ID146328

More details:






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

3,3'-Disulfandiylbis(5-phenyl-1,2-thiazol) [German] [ACD/IUPAC Name]
3,3'-Disulfanediylbis(5-phenyl-1,2-thiazole) [ACD/IUPAC Name]
3,3'-Disulfanediylbis(5-phényl-1,2-thiazole) [French] [ACD/IUPAC Name]
Isothiazole, 3,3'-dithiobis[5-phenyl- [ACD/Index Name]
15139-41-0 [RN]
18274-76-5 [RN]
5,5'-Diphenyl-3,3'-diisothiazole disulfide
di5-Phenylisothiazol-3-yl disulfide
Dpdids
Isothiazole, 3,3'-dithiobis(5-phenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS161789 [DBID]
AIDS-161789 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 445.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 223.1±28.7 °C
Index of Refraction: 1.766
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6703.35
ACD/KOC (pH 5.5): 19074.38
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6703.36
ACD/KOC (pH 7.4): 19074.44
Polar Surface Area: 133 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 80.5±5.0 dyne/cm
Molar Volume: 262.8±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  0.03968
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.401E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -9.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8207
   Biowin2 (Non-Linear Model)     :   0.7588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3934  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3333
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1273
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.1348 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.267 Min
   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    :  8.736E+006
      Log Koc:  6.941 

 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 = 3.793 (BCF = 6205)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.378E+007  hours   (2.658E+006 days)
    Half-Life from Model Lake : 6.958E+008  hours   (2.899E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.0164          0.976        1000       
   Water     4.75            900          1000       
   Soil      41              1.8e+003     1000       
   Sediment  54.2            8.1e+003     0          
     Persistence Time: 2.4e+003 hr




                    

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