ChemSpider 2D Image | dithiosulfindene | C7H4S3

dithiosulfindene

  • Molecular FormulaC7H4S3
  • Average mass184.302 Da
  • Monoisotopic mass183.947510 Da
  • ChemSpider ID65549

More details:






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

3354-42-5 [RN]
3H-1,2-Benzodithiol-3-thion [German] [ACD/IUPAC Name]
3H-1,2-Benzodithiole-3-thione [ACD/Index Name] [ACD/IUPAC Name]
3H-1,2-Benzodithiole-3-thione [French] [ACD/Index Name] [ACD/IUPAC Name]
dithiosulfindene
"1,2-BENZODITHIOLE-3-THIONE"
3H-1,2-Benzodithiole-3-thione (8CI)(9CI)
3H-benzo[c][1,2]dithiole-3-thione
Benzo[1,2]dithiole-3-thione
MFCD01218799 [MDL number]

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

KU3ZFE8YHW [DBID]
AIDS013652 [DBID]
AIDS-013652 [DBID]
NSC 111920 [DBID]
NSC111920 [DBID]
ZINC01389774 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 338.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 158.6±23.2 °C
Index of Refraction: 1.820
Molar Refractivity: 52.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.89
ACD/KOC (pH 5.5): 1537.99
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.89
ACD/KOC (pH 7.4): 1537.99
Polar Surface Area: 83 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 82.9±5.0 dyne/cm
Molar Volume: 120.6±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) =  2.84
    Log Kow (Exper. database match) =  3.57
       Exper. Ref:  Bona,M et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000221 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):  46.89
       log Kow used: 3.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (exp database)
  Log Kaw used:  -2.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.5967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1968
   Biowin6 (MITI Non-Linear Model):   0.0900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0295 Pa (0.000221 mm Hg)
  Log Koa (Koawin est  ): 6.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  3.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00366 
       Mackay model           :  0.00808 
       Octanol/air (Koa) model:  3.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.0806 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00587 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 2.049 (BCF = 111.9)
       log Kow used: 3.57 (expkow database)

 Volatilization from Water:
    Henry LC:  5.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.35  hours
    Half-Life from Model Lake :      281.3  hours   (11.72 days)

 Removal In Wastewater Treatment:
    Total removal:              17.06  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.33  percent
    Total to Air:                2.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            1.07         1000       
   Water     22.1            360          1000       
   Soil      76.6            720          1000       
   Sediment  1.13            3.24e+003    0          
     Persistence Time: 445 hr




                    

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