ChemSpider 2D Image | MFCD00572387 | C16H12N2S4

MFCD00572387

  • Molecular FormulaC16H12N2S4
  • Average mass360.540 Da
  • Monoisotopic mass359.988342 Da
  • ChemSpider ID267535

More details:

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

2-((2-(1,3-benzothiazol-2-ylthio)ethyl)thio)-1,3-benzothiazole
2,2'-(1,2-Ethandiyldisulfandiyl)bis(1,3-benzothiazol) [German] [ACD/IUPAC Name]
2,2'-(1,2-Ethanediyldisulfanediyl)bis(1,3-benzothiazole) [ACD/IUPAC Name]
2,2'-(1,2-Éthanediyldisulfanediyl)bis(1,3-benzothiazole) [French] [ACD/IUPAC Name]
2,2'-(ethane-1,2-diyldisulfanediyl)bis(1,3-benzothiazole)
2-{[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]sulfanyl}-1,3-benzothiazole
Benzothiazole, 2,2'-[1,2-ethanediylbis(thio)]bis- [ACD/Index Name]
MFCD00572387
2-([2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)ETHYL]SULFANYL)-1,3-BENZOTHIAZOLE
2,2'-[1,2-ethanediylbis(thio)]bis-1,3-benzothiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00157133 [DBID]
CBDivE_008255 [DBID]
NCGC00014538 [DBID]
NCI60_001586 [DBID]
NSC190382 [DBID]
NSC-190382 [DBID]
ZINC01732081 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 546.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 284.4±32.9 °C
    Index of Refraction: 1.793
    Molar Refractivity: 103.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 7020.92
    ACD/KOC (pH 5.5): 19716.89
    ACD/LogD (pH 7.4): 5.36
    ACD/BCF (pH 7.4): 7021.02
    ACD/KOC (pH 7.4): 19717.17
    Polar Surface Area: 133 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 81.1±5.0 dyne/cm
    Molar Volume: 244.2±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-011  (Modified Grain method)
    Subcooled liquid VP: 6.56E-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):  0.002524
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.097E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -13.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5759
   Biowin2 (Non-Linear Model)     :   0.1081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1959
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1246
 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):  8.75E-007 Pa (6.56E-009 mm Hg)
  Log Koa (Koawin est  ): 19.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43 
       Octanol/air (Koa) model:  3.61E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1801 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.568E+006
      Log Koc:  6.410 

 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 = 4.003 (BCF = 1.007e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.195E+011  hours   (2.165E+010 days)
    Half-Life from Model Lake : 5.667E+012  hours   (2.361E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       1.68e-006       2.37         1000       
   Water     2.94            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  50              8.1e+003     0          
     Persistence Time: 3.5e+003 hr

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