Found 264 results

Search term: MF = 'C_{10}H_{8}N_{4}S_{2}'
ChemSpider 2D Image | 3,5-Di(2-thienyl)-4H-1,2,4-triazol-4-amine | C10H8N4S2

3,5-Di(2-thienyl)-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC10H8N4S2
  • Average mass248.327 Da
  • Monoisotopic mass248.019043 Da
  • ChemSpider ID3048613

More details:

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

3,5-Di(2-thienyl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3,5-Di(2-thienyl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3,5-Di(2-thiényl)-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3,5-di-2-thienyl- [ACD/Index Name]
3,5-bis(2-thienyl)-4-amino-1,2,4-triazole
3,5-di(2-thienyl)-4H-1,2,4-triazol-4-ylamine
51770-35-5 [RN]
90%
bis(thiophen-2-yl)-4H-1,2,4-triazol-4-amine
MFCD02082958 [MDL number]

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

ZINC02576524 [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: 506.0±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.8±29.6 °C
    Index of Refraction: 1.846
    Molar Refractivity: 68.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.16
    ACD/KOC (pH 5.5): 350.11
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.17
    ACD/KOC (pH 7.4): 350.19
    Polar Surface Area: 113 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 76.6±7.0 dyne/cm
    Molar Volume: 154.1±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 9.44E-007 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):  1291
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.239E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -9.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6293
   Biowin2 (Non-Linear Model)     :   0.3734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0227
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.000126 Pa (9.44E-007 mm Hg)
  Log Koa (Koawin est  ): 11.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  0.0514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.804 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2118 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.351E+004
      Log Koc:  4.803 

 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 = 0.447 (BCF = 2.8)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.556E+008  hours   (1.065E+007 days)
    Half-Life from Model Lake : 2.788E+009  hours   (1.162E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       8.99e-005       7.73         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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