ChemSpider 2D Image | 2-Amino-1,3-thiazole-4(5H)-thione | C3H4N2S2

2-Amino-1,3-thiazole-4(5H)-thione

  • Molecular FormulaC3H4N2S2
  • Average mass132.207 Da
  • Monoisotopic mass131.981583 Da
  • ChemSpider ID3471863

More details:

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

2-Amino-1,3-thiazol-4(5H)-thion [German] [ACD/IUPAC Name]
2-Amino-1,3-thiazole-4(5H)-thione [ACD/IUPAC Name]
2-Amino-1,3-thiazole-4(5H)-thione [French] [ACD/IUPAC Name]
4(5H)-Thiazolethione, 2-amino- [ACD/Index Name]
4(5H)-THIAZOLETHIONE,2-AMINO-
500584-99-6 [RN]

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

NSC139726 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 253.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 107.1±22.6 °C
Index of Refraction: 1.841
Molar Refractivity: 33.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.14
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.14
Polar Surface Area: 96 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 69.1±7.0 dyne/cm
Molar Volume: 76.5±7.0 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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000632  (Modified Grain method)
    Subcooled liquid VP: 0.00277 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):  4532
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3386
   Biowin6 (MITI Non-Linear Model):   0.2584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7161
 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):  0.369 Pa (0.00277 mm Hg)
  Log Koa (Koawin est  ): 7.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-006 
       Octanol/air (Koa) model:  3.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000293 
       Mackay model           :  0.000649 
       Octanol/air (Koa) model:  0.000313 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4349 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000471 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.04
      Log Koc:  1.147 

 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: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.488E+005  hours   (1.87E+004 days)
    Half-Life from Model Lake : 4.896E+006  hours   (2.04E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0341          9.03         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 571 hr

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