ChemSpider 2D Image | 4-Amino-5-butyl-4H-[1,2,4]triazole-3-thiol | C6H12N4S

4-Amino-5-butyl-4H-[1,2,4]triazole-3-thiol

  • Molecular FormulaC6H12N4S
  • Average mass172.251 Da
  • Monoisotopic mass172.078262 Da
  • ChemSpider ID1272502

More details:

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

31821-69-9 [RN]
3H-1,2,4-Triazole-3-thione, 4-amino-5-butyl-2,4-dihydro- [ACD/Index Name]
4-Amino-5-butyl-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Amino-5-butyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Amino-5-butyl-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-Amino-5-butyl-4H-[1,2,4]triazole-3-thiol
[31821-69-9] [RN]
4-amino-3-butyl-1,2,4-triazole-5-thione
4-amino-3-butyl-1H-1,2,4-triazole-5-thione
4-amino-3-butyl-5-mercapto-1,2,4-triazole
More...

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

ZINC01767309 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 249.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.6±3.0 kJ/mol
    Flash Point: 104.4±22.6 °C
    Index of Refraction: 1.669
    Molar Refractivity: 46.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.10
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.25
    ACD/LogD (pH 7.4): 0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.79
    Polar Surface Area: 86 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 125.3±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-006  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  1927
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -6.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7740
   Biowin2 (Non-Linear Model)     :   0.9173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1169  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0246
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  0.00339 Pa (2.54E-005 mm Hg)
  Log Koa (Koawin est  ): 8.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  8.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.031 
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.0067 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1422 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.7
      Log Koc:  2.192 

 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 = 0.646 (BCF = 4.431)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+005  hours   (8004 days)
    Half-Life from Model Lake : 2.096E+006  hours   (8.732E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.0696          3.82         1000       
   Water     27.2            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.0762          3.24e+003    0          
     Persistence Time: 614 hr

    Click to predict properties on the Chemicalize site


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