ChemSpider 2D Image | 3-(2-Fluorophenyl)-6-(2-methyl-2-propanyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine | C14H15FN4S

3-(2-Fluorophenyl)-6-(2-methyl-2-propanyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

  • Molecular FormulaC14H15FN4S
  • Average mass290.359 Da
  • Monoisotopic mass290.100159 Da
  • ChemSpider ID576981

More details:

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

3-(2-Fluorophenyl)-6-(2-methyl-2-propanyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ACD/IUPAC Name]
3-(2-Fluorophényl)-6-(2-méthyl-2-propanyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [French] [ACD/IUPAC Name]
3-(2-Fluorphenyl)-6-(2-methyl-2-propanyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin [German] [ACD/IUPAC Name]
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine, 6-(1,1-dimethylethyl)-3-(2-fluorophenyl)- [ACD/Index Name]
586992-36-1 [RN]
6-tert-butyl-3-(2-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
AC1LD95N
AGN-PC-0JUL2H
CHEMBL1446357
HMS2444C22
More...

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

MLS000082692 [DBID]
SMR000044083 [DBID]
ZINC00533229 [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: 449.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.5±29.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 80.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.47
    ACD/KOC (pH 5.5): 1112.28
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.47
    ACD/KOC (pH 7.4): 1112.30
    Polar Surface Area: 68 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 217.6±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-007  (Modified Grain method)
    Subcooled liquid VP: 8.5E-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):  3.254
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.546E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -6.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3846
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9385  (months      )
   Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0129
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2386
 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):  0.00113 Pa (8.5E-006 mm Hg)
  Log Koa (Koawin est  ): 10.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0873 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3075 E-12 cm3/molecule-sec
      Half-Life =     0.946 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.532E+005
      Log Koc:  5.656 

 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 = 2.575 (BCF = 376.1)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+005  hours   (8751 days)
    Half-Life from Model Lake : 2.291E+006  hours   (9.548E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0228          22.7         1000       
   Water     8.36            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.59            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement