ChemSpider 2D Image | 6-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | C14H16N4OS

6-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

  • Molecular FormulaC14H16N4OS
  • Average mass288.368 Da
  • Monoisotopic mass288.104492 Da
  • ChemSpider ID2261609

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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, 6-[[4-(1,1-dimethylethyl)phenoxy]methyl]- [ACD/Index Name]
6-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol [German] [ACD/IUPAC Name]
6-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [ACD/IUPAC Name]
6-{[4-(2-Méthyl-2-propanyl)phénoxy]méthyl}[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole [French] [ACD/IUPAC Name]
1-(tert-butyl)-4-(1,2,4-triazolo[3,4-b]1,3,4-thiadiazolin-6-ylmethoxy)benzene
4-tert-butylphenyl [1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-ylmethyl ether
6-[(4-tert-butylphenoxy)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
876886-12-3 [RN]
AC1MGPOB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/43263759 [DBID]
ZINC04487498 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.661
    Molar Refractivity: 81.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.08
    ACD/KOC (pH 5.5): 1443.77
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.08
    ACD/KOC (pH 7.4): 1443.77
    Polar Surface Area: 81 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 221.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  11.2
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -8.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5582
   Biowin2 (Non-Linear Model)     :   0.3633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1037
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 12.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3908 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+004
      Log Koc:  4.078 

 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 = 2.102 (BCF = 126.4)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.961E+007  hours   (1.65E+006 days)
    Half-Life from Model Lake : 4.321E+008  hours   (1.8E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000331        5.2          1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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