ChemSpider 2D Image | 5-aminothiazole-2-thiol | C3H4N2S2

5-aminothiazole-2-thiol

  • Molecular FormulaC3H4N2S2
  • Average mass132.207 Da
  • Monoisotopic mass131.981583 Da
  • ChemSpider ID3638745

More details:






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

2(3H)-Thiazolethione, 5-amino- [ACD/Index Name]
5-Amino-1,3-thiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-Amino-1,3-thiazole-2(3H)-thione [ACD/IUPAC Name]
5-Amino-1,3-thiazole-2(3H)-thione [French] [ACD/IUPAC Name]
5-aminothiazole-2-thiol
6294-51-5 [RN]
5-AMINO-3H-1,3-THIAZOLE-2-THIONE
5-Amino-thiazole-2-thiol
'6294-51-5
MFCD12024497

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

CCRIS 4693 [DBID]
NSC9442 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14306]
    • Safety:

      20/21/22 Novochemy [NC-14306]
      20/21/36/37/39 Novochemy [NC-14306]
      GHS07; GHS09 Novochemy [NC-14306]
      H332; H403 Novochemy [NC-14306]
      Harmful/Irritant SynQuest 7H70-1-2E
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-14306]
      R52/53 Novochemy [NC-14306]
      Warning Novochemy [NC-14306]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 298.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.6±25.1 °C
Index of Refraction: 1.741
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.94
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.04
Polar Surface Area: 106 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 78.3±3.0 dyne/cm
Molar Volume: 87.0±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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000209  (Modified Grain method)
    Subcooled liquid VP: 0.0013 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: -1.31 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.636E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -3.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9180
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8939  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3148
   Biowin6 (MITI Non-Linear Model):   0.2446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9399
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 2.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  2.82E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  2.26E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9840 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.001 (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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       65.9  hours   (2.746 days)
    Half-Life from Model Lake :      815.3  hours   (33.97 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.382           2.16         1000       
   Water     49              360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 314 hr




                    

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