ChemSpider 2D Image | 8-tert-Butyl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine | C10H14N4S

8-tert-Butyl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine

  • Molecular FormulaC10H14N4S
  • Average mass222.310 Da
  • Monoisotopic mass222.093918 Da
  • ChemSpider ID580220

More details:

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

1,2,4-Triazolo[3,4-b][1,3,4]thiadiazepine, 8-(1,1-dimethylethyl)-3-methyl- [ACD/Index Name]
3-Methyl-8-(2-methyl-2-propanyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin [German] [ACD/IUPAC Name]
3-Methyl-8-(2-methyl-2-propanyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine [ACD/IUPAC Name]
3-Méthyl-8-(2-méthyl-2-propanyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazépine [French] [ACD/IUPAC Name]
8-tert-Butyl-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine
8-(tert-butyl)-3-methyl-1,2,4-triazolo[3,4-b]1,3,4-thiadiazepine
847467-91-8 [RN]
8-tert-butyl-3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine

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

A3953/0168394 [DBID]
BAS 12414535 [DBID]
MLS000083806 [DBID]
SMR000048173 [DBID]
ZINC04283273 [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: 432.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.2±24.0 °C
    Index of Refraction: 1.642
    Molar Refractivity: 64.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.67
    ACD/KOC (pH 5.5): 314.57
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.67
    ACD/KOC (pH 7.4): 314.68
    Polar Surface Area: 68 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 177.9±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000413 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):  244.3
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6707.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.107E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -5.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5124
   Biowin2 (Non-Linear Model)     :   0.2151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1797
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1427
 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):  0.0551 Pa (0.000413 mm Hg)
  Log Koa (Koawin est  ): 7.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-005 
       Octanol/air (Koa) model:  8.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00196 
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.000663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5778 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+004
      Log Koc:  4.336 

 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 = 1.226 (BCF = 16.84)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3814  hours   (158.9 days)
    Half-Life from Model Lake : 4.173E+004  hours   (1739 days)

 Removal In Wastewater Treatment:
    Total removal:               3.11  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.123           2.56         1000       
   Water     22.9            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 957 hr

    Click to predict properties on the Chemicalize site


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