Found 264 results

Search term: MF = 'C_{10}H_{8}N_{4}S_{2}'
ChemSpider 2D Image | 3-Methyl-6-[(E)-2-(2-thienyl)vinyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C10H8N4S2

3-Methyl-6-[(E)-2-(2-thienyl)vinyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC10H8N4S2
  • Average mass248.327 Da
  • Monoisotopic mass248.019043 Da
  • ChemSpider ID21364381

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Triazolo[3,4-b][1,3,4]thiadiazole, 3-methyl-6-[(E)-2-(2-thienyl)ethenyl]- [ACD/Index Name]
3-Methyl-6-[(E)-2-(2-thienyl)vinyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
3-Methyl-6-[(E)-2-(2-thienyl)vinyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
3-Méthyl-6-[(E)-2-(2-thiényl)vinyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[3,4-b][1,3,4]thiadiazole, 3-methyl-6-[2-(2-thienyl)ethenyl]-
3-methyl-6-[(E)-2-(thiophen-2-yl)ethenyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-methyl-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-((1E)-2-(2-thienyl)vinyl)-3-methyl-1,2,4-triazolo[3,4-b]1,3,4-thiadiazoline
924832-92-8 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.810
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.47
ACD/KOC (pH 5.5): 679.04
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.47
ACD/KOC (pH 7.4): 679.05
Polar Surface Area: 100 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 66.9±7.0 dyne/cm
Molar Volume: 161.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-008  (Modified Grain method)
    Subcooled liquid VP: 3.08E-006 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):  90.9
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.149E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -8.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6840
   Biowin2 (Non-Linear Model)     :   0.5149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0519
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0310
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  0.148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.922 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2687 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.8687 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.661 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.512 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6606
      Log Koc:  3.820 

 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 = 1.486 (BCF = 30.63)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.295E+007  hours   (1.373E+006 days)
    Half-Life from Model Lake : 3.595E+008  hours   (1.498E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.000292        1.32         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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