ChemSpider 2D Image | Mercaptobenztiazyl Ether | C14H8N2S4

Mercaptobenztiazyl Ether

  • Molecular FormulaC14H8N2S4
  • Average mass332.487 Da
  • Monoisotopic mass331.957031 Da
  • ChemSpider ID8139

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Featured data source



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

120-78-5 [RN]
2,2'-Dibenzothiazyl disulfide
2,2'-Disulfandiylbis(1,3-benzothiazol) [German] [ACD/IUPAC Name]
2,2'-Disulfanediylbis(1,3-benzothiazol)
2,2'-Disulfanediylbis(1,3-benzothiazole) [ACD/IUPAC Name]
2,2'-Disulfanediylbis(1,3-benzothiazole) [French] [ACD/IUPAC Name]
2,2'-Dithiobis[benzothiazole]
2,2'-Dithiobisbenzothiazole
204-424-9 [EINECS]
Benzothiazol-2-yl disulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6OK753033Z [DBID]
AI3-07662 [DBID]
AIDS019705 [DBID]
AIDS-019705 [DBID]
BRN 0285796 [DBID]
Caswell No. 408A [DBID]
CCRIS 4637 [DBID]
D218154_ALDRICH [DBID]
EPA Pesticide Chemical Code 009202 [DBID]
HSDB 1137 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 532.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 275.8±25.4 °C
Index of Refraction: 1.849
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7829.21
ACD/KOC (pH 5.5): 21316.40
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7829.22
ACD/KOC (pH 7.4): 21316.43
Polar Surface Area: 133 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 90.4±5.0 dyne/cm
Molar Volume: 211.8±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-010  (Modified Grain method)
    MP  (exp database):  180 deg C
    Subcooled liquid VP: 2.55E-008 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):  0.06439
       log Kow used: 4.66 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  10 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16811 mg/L
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.219E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -11.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5893
   Biowin2 (Non-Linear Model)     :   0.1529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2112
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  3.4E-006 Pa (2.55E-008 mm Hg)
  Log Koa (Koawin est  ): 15.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.2585 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.428 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.55E+005
      Log Koc:  5.878 

 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 = 2.887 (BCF = 771.3)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.562E+009  hours   (1.901E+008 days)
    Half-Life from Model Lake : 4.977E+010  hours   (2.074E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       3.26e-005       0.814        1000       
   Water     9.54            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 2.05e+003 hr




                    

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