ChemSpider 2D Image | XI3850000 | C2H2N2S3

ξ3850000

  • Molecular FormulaC2H2N2S3
  • Average mass150.246 Da
  • Monoisotopic mass149.938004 Da
  • ChemSpider ID2005832

More details:

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

1,3,4-thiadiazole-2(3H)-thione, 5-mercapto-
1,3,4-thiadiazole-2,5-dithiol [ACD/Index Name] [ACD/IUPAC Name]
1,3,4-Thiadiazole-2,5-dithiol [French] [ACD/Index Name] [ACD/IUPAC Name]
1,3,4-Thiadiazolidin-2,5-dithion [German] [ACD/IUPAC Name]
1,3,4-Thiadiazolidine-2,5-dithione [ACD/Index Name] [ACD/IUPAC Name]
1,3,4-Thiadiazolidine-2,5-dithione [French] [ACD/IUPAC Name]
1072-71-5 [RN]
2,5-dimercapto-1,3,4-thiadiazole
2,5-Dimercapto-1,3,4-thiadizole
214-014-1 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2S78T9T08C [DBID]
MFCD00003103 [DBID]
15100_FLUKA [DBID]
AI3-18635 [DBID]
AIDS020332 [DBID]
AIDS-020332 [DBID]
AIDS051067 [DBID]
AIDS-051067 [DBID]
D129003_ALDRICH [DBID]
NSC 4645 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point: 259.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 110.8±22.6 °C
Index of Refraction: 1.757
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): -1.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 85.9±3.0 dyne/cm
Molar Volume: 90.6±3.0 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) =  -0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
    Subcooled liquid VP: 3.93E-005 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):  2.638e+005
       log Kow used: -0.63 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.64e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  26400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.63  (KowWin est)
  Log Kaw used:  -3.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8672  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1078
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.00524 Pa (3.93E-005 mm Hg)
  Log Koa (Koawin est  ): 2.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  6.37E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  5.09E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7000 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483
      Log Koc:  0.171 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.72  hours   (1.405 days)
    Half-Life from Model Lake :      470.7  hours   (19.61 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.41            2.01         1000       
   Water     49.3            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 296 hr

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