ChemSpider 2D Image | Bismuthiol II | C8H6N2S3

Bismuthiol II

  • Molecular FormulaC8H6N2S3
  • Average mass226.342 Da
  • Monoisotopic mass225.969315 Da
  • ChemSpider ID1415099

More details:

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

1,3,4-Thiadiazolidine-2,5-dithione, 3-phenyl- [ACD/Index Name]
17654-88-5 [RN]
241-636-0 [EINECS]
3-Phenyl-1,3,4-thiadiazolidin-2,5-dithion [German] [ACD/IUPAC Name]
3-Phenyl-1,3,4-thiadiazolidine-2,5-dithione [ACD/IUPAC Name]
3-Phényl-1,3,4-thiadiazolidine-2,5-dithione [French] [ACD/IUPAC Name]
5-mercapto-3-phenyl-1,3,4-thiadiazole-2(3H)-thione
Bismuthiol II
1,3,4-Thiadiazolidine-2,5-dithione, 3-phenyl- (9CI)
1,3,4-Thiadiazolidine-2,5-dithione,3-phenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_005270 [DBID]
NSC39517 [DBID]
NSC4742 [DBID]
NSC99881 [DBID]
ZINC01680377 [DBID]
ZINC02169118 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 320.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 147.3±23.2 °C
    Index of Refraction: 1.846
    Molar Refractivity: 63.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 4.24
    ACD/KOC (pH 5.5): 68.97
    ACD/LogD (pH 7.4): 0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.53
    Polar Surface Area: 105 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 101.6±5.0 dyne/cm
    Molar Volume: 143.2±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    Subcooled liquid VP: 8.96E-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):  2442
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.378E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -2.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7679
   Biowin2 (Non-Linear Model)     :   0.8312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2931
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.000119 Pa (8.96E-007 mm Hg)
  Log Koa (Koawin est  ): 3.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  1.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  8.61E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.1165 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.306 (BCF = 2.021)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.262  hours
    Half-Life from Model Lake :      227.2  hours   (9.466 days)

 Removal In Wastewater Treatment:
    Total removal:               7.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                5.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.771           3.33         1000       
   Water     45.9            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 370 hr

    Click to predict properties on the Chemicalize site


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