ChemSpider 2D Image | 7H-1,2,4-triazolo[4,3-b][1,2,4]triazole, 3-[(2-phenoxyethyl)thio]- | C11H11N5OS

7H-1,2,4-triazolo[4,3-b][1,2,4]triazole, 3-[(2-phenoxyethyl)thio]-

  • Molecular FormulaC11H11N5OS
  • Average mass261.303 Da
  • Monoisotopic mass261.068420 Da
  • ChemSpider ID4463572

More details:

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

3-[(2-Phenoxyethyl)sulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol [German] [ACD/IUPAC Name]
3-[(2-Phenoxyethyl)sulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole [ACD/IUPAC Name]
3-[(2-Phénoxyéthyl)sulfanyl]-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole [French] [ACD/IUPAC Name]
5H-1,2,4-Triazolo[4,3-b][1,2,4]triazole, 3-[(2-phenoxyethyl)thio]- [ACD/Index Name]
7H-1,2,4-triazolo[4,3-b][1,2,4]triazole, 3-[(2-phenoxyethyl)thio]-
(2-(7H-1,2,4-triazolo[4,5-d]1,2,4-triazolin-3-ylthio)ethoxy)benzene
3-(2-Phenoxy-ethylsulfanyl)-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
3-[(2-phenoxyethyl)sulfanyl]-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
7H-[1,2,4]Triazolo[4,3-b][1,2,4]triazole, 3-[(2-phenoxyethyl)thio]-

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

A4006/0170794 [DBID]
ZINC04770149 [DBID]

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: 1.746
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 93 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 174.8±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-007  (Modified Grain method)
    Subcooled liquid VP: 7.51E-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):  513.1
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  684.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -10.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8836
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2811
   Biowin6 (MITI Non-Linear Model):   0.1104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7117
 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):  0.001 Pa (7.51E-006 mm Hg)
  Log Koa (Koawin est  ): 12.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0976 
       Mackay model           :  0.193 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4571 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.37E+004
      Log Koc:  4.730 

 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 = 0.748 (BCF = 5.601)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.828E+009  hours   (1.178E+008 days)
    Half-Life from Model Lake : 3.085E+010  hours   (1.286E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       3.81e-006       4.25         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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