ChemSpider 2D Image | 3-(1H-Benzotriazol-1-ylmethyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6(7H)-one | C11H9N7OS

3-(1H-Benzotriazol-1-ylmethyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6(7H)-one

  • Molecular FormulaC11H9N7OS
  • Average mass287.301 Da
  • Monoisotopic mass287.058929 Da
  • ChemSpider ID1531474

More details:

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

3-(1H-Benzotriazol-1-ylmethyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6(7H)-on [German] [ACD/IUPAC Name]
3-(1H-Benzotriazol-1-ylmethyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6(7H)-one [ACD/IUPAC Name]
3-(1H-Benzotriazol-1-ylméthyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6(7H)-one [French] [ACD/IUPAC Name]
5H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazin-6(7H)-one, 3-(1H-1,2,3-benzotriazol-1-ylmethyl)- [ACD/Index Name]
3-(1H-benzotriazol-1-ylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-ol
3-(benzotriazol-1-ylmethyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
879455-83-1 [RN]

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

ZINC02431796 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.972
    Molar Refractivity: 74.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): -0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.04
    ACD/LogD (pH 7.4): -1.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 116 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 99.6±7.0 dyne/cm
    Molar Volume: 152.6±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-011  (Modified Grain method)
    Subcooled liquid VP: 7.55E-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):  1198
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2698e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -15.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6108
   Biowin2 (Non-Linear Model)     :   0.2552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1457
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3270
 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):  1.01E-006 Pa (7.55E-009 mm Hg)
  Log Koa (Koawin est  ): 15.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4979 E-12 cm3/molecule-sec
      Half-Life =     1.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.067E+005
      Log Koc:  5.028 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+014  hours   (1.356E+013 days)
    Half-Life from Model Lake :  3.55E+015  hours   (1.479E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.39e-009       34.2         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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