ChemSpider 2D Image | 6-(2-Methyl-2-propanyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine | C12H16N6S

6-(2-Methyl-2-propanyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

  • Molecular FormulaC12H16N6S
  • Average mass276.361 Da
  • Monoisotopic mass276.115723 Da
  • ChemSpider ID579320

More details:

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

6-(2-Methyl-2-propanyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin [German] [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ACD/IUPAC Name]
6-(2-Méthyl-2-propanyl)-3-(5-méthyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [French] [ACD/IUPAC Name]
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine, 6-(1,1-dimethylethyl)-3-(5-methyl-1H-pyrazol-3-yl)- [ACD/Index Name]
6-tert-butyl-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
908109-77-3 [RN]

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

MLS000082995 [DBID]
SMR000047029 [DBID]
ZINC01270641 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 531.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.5±30.7 °C
    Index of Refraction: 1.740
    Molar Refractivity: 77.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.76
    ACD/KOC (pH 5.5): 441.32
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.75
    ACD/KOC (pH 7.4): 441.13
    Polar Surface Area: 97 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 191.0±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-009  (Modified Grain method)
    Subcooled liquid VP: 4.43E-007 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):  88.84
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2713.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.377E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -9.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4867
   Biowin2 (Non-Linear Model)     :   0.1129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0282
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3241
 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):  5.91E-005 Pa (4.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  0.912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.9672 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.609E+004
      Log Koc:  4.417 

 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 = 1.353 (BCF = 22.54)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.16E+008  hours   (1.317E+007 days)
    Half-Life from Model Lake : 3.447E+009  hours   (1.436E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       8.72e-005       1.48         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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