Found 461 results

Search term: MF = 'C_{7}H_{8}N_{4}S_{2}'
ChemSpider 2D Image | 3-(methylthio)-5-thien-2-yl-4H-1,2,4-triazol-4-amine | C7H8N4S2

3-(methylthio)-5-thien-2-yl-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC7H8N4S2
  • Average mass212.295 Da
  • Monoisotopic mass212.019043 Da
  • ChemSpider ID2048478

More details:

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

118158-91-1 [RN]
3-(Methylsulfanyl)-5-(2-thienyl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-(Methylsulfanyl)-5-(2-thienyl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-(Méthylsulfanyl)-5-(2-thiényl)-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
3-(methylsulfanyl)-5-(thiophen-2-yl)-1,2,4-triazol-4-amine
3-(methylsulfanyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-amine
3-(methylthio)-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-amine
3-(methylthio)-5-thien-2-yl-4H-1,2,4-triazol-4-amine
4H-1,2,4-Triazol-4-amine, 3-(methylthio)-5-(2-thienyl)- [ACD/Index Name]
[118158-91-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02380246 [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: 456.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.1±26.5 °C
    Index of Refraction: 1.802
    Molar Refractivity: 57.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.01
    ACD/KOC (pH 5.5): 125.62
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.01
    ACD/KOC (pH 7.4): 125.64
    Polar Surface Area: 110 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 71.1±7.0 dyne/cm
    Molar Volume: 133.4±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-006  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  4815
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.903E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -9.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6465
   Biowin2 (Non-Linear Model)     :   0.4986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1056
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  0.00348 Pa (2.61E-005 mm Hg)
  Log Koa (Koawin est  ): 11.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000862 
       Octanol/air (Koa) model:  0.0267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0302 
       Mackay model           :  0.0645 
       Octanol/air (Koa) model:  0.681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7167 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9705
      Log Koc:  3.987 

 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 = 0.107 (BCF = 1.279)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.385E+008  hours   (1.41E+007 days)
    Half-Life from Model Lake : 3.693E+009  hours   (1.539E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.35e-005       14.5         1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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