ChemSpider 2D Image | 6-tert-Butyl-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine | C13H15N5S

6-tert-Butyl-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

  • Molecular FormulaC13H15N5S
  • Average mass273.357 Da
  • Monoisotopic mass273.104828 Da
  • ChemSpider ID2769004

More details:






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

6-(2-Methyl-2-propanyl)-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin [German] [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ACD/IUPAC Name]
6-(2-Méthyl-2-propanyl)-3-(4-pyridinyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [French] [ACD/IUPAC Name]
6-tert-Butyl-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine, 6-(1,1-dimethylethyl)-3-(4-pyridinyl)- [ACD/Index Name]
307325-48-0 [RN]
4-{6-tert-butyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl}pyridine
6-(tert-butyl)-3-(4-pyridyl)-7H-1,2,4-triazolo[3,4-b]1,3,4-thiadiazine
6-TERT-BUTYL-3-(4-PYRIDINYL)-7H-(1,2,4)TRIAZOLO(3,4-B)(1,3,4)THIADIAZINE
6-tert-Butyl-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_021428 [DBID]
ChemDivAM_000668 [DBID]
ZINC04192988 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 478.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.4±29.3 °C
Index of Refraction: 1.702
Molar Refractivity: 78.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.40
ACD/KOC (pH 5.5): 332.40
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.40
ACD/KOC (pH 7.4): 332.42
Polar Surface Area: 81 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 203.3±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-007  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  62.54
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -9.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2789
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1688  (months      )
   Biowin4 (Primary Survey Model) :   3.2812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0131
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4025
 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):  0.000719 Pa (5.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00417 
       Octanol/air (Koa) model:  0.817 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2054 E-12 cm3/molecule-sec
      Half-Life =     1.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.468E+004
      Log Koc:  4.738 

 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 = 1.506 (BCF = 32.06)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+008  hours   (7.567E+006 days)
    Half-Life from Model Lake : 1.981E+009  hours   (8.255E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       3.32e-005       25.2         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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