ChemSpider 2D Image | 6-[4-(Allyloxy)phenyl]-3-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C16H12N4O2S

6-[4-(Allyloxy)phenyl]-3-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC16H12N4O2S
  • Average mass324.357 Da
  • Monoisotopic mass324.068085 Da
  • ChemSpider ID10015106

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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-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
6-[4-(Allyloxy)phenyl]-3-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
6-[4-(Allyloxy)phenyl]-3-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-[4-(Allyloxy)phényl]-3-(2-furyl)[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-(2-furanyl)-6-[4-(2-propenyloxy)phenyl]-
3-(furan-2-yl)-6-(4-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(furan-2-yl)-6-[4-(prop-2-en-1-yloxy)phenyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
3-(furan-2-yl)-6-[4-(prop-2-en-1-yloxy)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
892687-84-2 [RN]
AGN-PC-00H90Y
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/43300831 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.717
    Molar Refractivity: 89.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 245.24
    ACD/KOC (pH 5.5): 1786.81
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 245.24
    ACD/KOC (pH 7.4): 1786.81
    Polar Surface Area: 94 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 227.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-008 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):  5.376
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5595 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.527E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -10.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7250
   Biowin2 (Non-Linear Model)     :   0.6573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4243  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0679
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1515
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  37.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.4056 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.12E+005
      Log Koc:  5.049 

 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 = 2.199 (BCF = 158.1)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+009  hours   (4.729E+007 days)
    Half-Life from Model Lake : 1.238E+010  hours   (5.159E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.000629        1.87         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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