ChemSpider 2D Image | 6-Amino-3-pyridinethiol | C5H6N2S

6-Amino-3-pyridinethiol

  • Molecular FormulaC5H6N2S
  • Average mass126.179 Da
  • Monoisotopic mass126.025169 Da
  • ChemSpider ID1174587

More details:






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

3-pyridinethiol, 6-amino- [ACD/Index Name]
68559-17-1 [RN]
6-Amino-3-pyridinethiol [ACD/IUPAC Name]
6-Amino-3-pyridinethiol [French] [ACD/IUPAC Name]
6-Amino-3-pyridinthiol [German] [ACD/IUPAC Name]
6-aminopyridine-3-thiol
2-amino-5-mercaptopyridine
3-Pyridinethiol, 6-amino- (9CI)
3-Pyridinethiol,6-amino-
5-mercapto-2-aminopyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01296740 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 290.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 129.7±23.2 °C
    Index of Refraction: 1.677
    Molar Refractivity: 36.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.38
    ACD/LogD (pH 7.4): -0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.23
    Polar Surface Area: 78 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 97.5±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) =  1.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  255.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  57.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
        Subcooled liquid VP: 0.0204 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):  8605
           log Kow used: 1.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.534e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.42E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.949E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.22  (KowWin est)
      Log Kaw used:  -8.005  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.225
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2992
       Biowin2 (Non-Linear Model)     :   0.0888
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5712  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5386  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1702
       Biowin6 (MITI Non-Linear Model):   0.0800
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9130
     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):  2.72 Pa (0.0204 mm Hg)
      Log Koa (Koawin est  ): 9.225
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.1E-006 
           Octanol/air (Koa) model:  0.000412 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.98E-005 
           Mackay model           :  8.82E-005 
           Octanol/air (Koa) model:  0.0319 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.0205 E-12 cm3/molecule-sec
          Half-Life =     0.971 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.647 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 6.4E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  72.53
          Log Koc:  1.861 
    
     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 = 0.241 (BCF = 1.742)
           log Kow used: 1.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.718E+006  hours   (1.132E+005 days)
        Half-Life from Model Lake : 2.965E+007  hours   (1.235E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       0.00299         23.3         1000       
       Water     37.8            900          1000       
       Soil      62.1            1.8e+003     1000       
       Sediment  0.0845          8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

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