ChemSpider 2D Image | 5-Amino-1,3,4-thiadiazolidine-2-thione | C2H5N3S2

5-Amino-1,3,4-thiadiazolidine-2-thione

  • Molecular FormulaC2H5N3S2
  • Average mass135.211 Da
  • Monoisotopic mass134.992493 Da
  • ChemSpider ID4219176

More details:

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

1,3,4-Thiadiazolidine-2-thione, 5-amino- [ACD/Index Name]
5-Amino-1,3,4-thiadiazolidin-2-thion [German] [ACD/IUPAC Name]
5-Amino-1,3,4-thiadiazolidine-2-thione [ACD/IUPAC Name]
5-Amino-1,3,4-thiadiazolidine-2-thione [French] [ACD/IUPAC Name]

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

NSC129252 [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: 226.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 90.5±30.1 °C
Index of Refraction: 1.803
Molar Refractivity: 35.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.14
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.29
Polar Surface Area: 107 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 105.1±5.0 dyne/cm
Molar Volume: 82.4±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) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000511 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):  1e+006
       log Kow used: -1.39 (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:
       Aliphatic Amines
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.998E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8370
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0173
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0528
 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):  0.0681 Pa (0.000511 mm Hg)
  Log Koa (Koawin est  ): 2.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-005 
       Octanol/air (Koa) model:  2.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00159 
       Mackay model           :  0.00351 
       Octanol/air (Koa) model:  1.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 986.3108 E-12 cm3/molecule-sec
      Half-Life =     0.011 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.808 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.55
      Log Koc:  1.023 

 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: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        609  hours   (25.38 days)
    Half-Life from Model Lake :       6741  hours   (280.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0411          0.26         1000       
   Water     48.7            360          1000       
   Soil      51.1            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 332 hr

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