ChemSpider 2D Image | 3-(2-Furyl)-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C15H12N4OS2

3-(2-Furyl)-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC15H12N4OS2
  • Average mass328.412 Da
  • Monoisotopic mass328.045258 Da
  • ChemSpider ID847128

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-(2-furanyl)-6-(4,5,6,7-tetrahydrobenzo[b]thien-3-yl)- [ACD/Index Name]
3-(2-Furyl)-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
3-(2-Furyl)-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
3-(2-Furyl)-6-(4,5,6,7-tétrahydro-1-benzothiophén-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
3-(2-furyl)-6-(4,5,6,7-tetrahydro-1-benzothien-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(3-(2-furyl)-1,2,4-triazolo[3,4-b]1,3,4-thiadiazolin-6-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene
3-(furan-2-yl)-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(furan-2-yl)-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(furan-2-yl)-6-(4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-Furan-2-yl-6-(4,5,6,7-tetrahydro-benzo[b]thiophen-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3761/0159492 [DBID]
ZINC00620047 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.896
Molar Refractivity: 89.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 504.70
ACD/KOC (pH 5.5): 2995.25
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 504.70
ACD/KOC (pH 7.4): 2995.25
Polar Surface Area: 113 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 78.4±7.0 dyne/cm
Molar Volume: 192.0±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-011  (Modified Grain method)
    Subcooled liquid VP: 6.63E-009 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):  0.9413
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.254E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -9.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7005
   Biowin2 (Non-Linear Model)     :   0.3774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3039
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0292
 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):  8.84E-007 Pa (6.63E-009 mm Hg)
  Log Koa (Koawin est  ): 14.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39 
       Octanol/air (Koa) model:  40.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7434 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.842E+005
      Log Koc:  5.454 

 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 = 2.860 (BCF = 723.7)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.725E+008  hours   (7.188E+006 days)
    Half-Life from Model Lake : 1.882E+009  hours   (7.842E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.00741         2.36         1000       
   Water     10.1            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  9.92            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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