ChemSpider 2D Image | 4-Methyl-6-(trifluoromethyl)[1,2]thiazolo[5,4-b]pyridin-3(2H)-one | C8H5F3N2OS

4-Methyl-6-(trifluoromethyl)[1,2]thiazolo[5,4-b]pyridin-3(2H)-one

  • Molecular FormulaC8H5F3N2OS
  • Average mass234.198 Da
  • Monoisotopic mass234.007462 Da
  • ChemSpider ID796534

More details:

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

4-Methyl-6-(trifluormethyl)[1,2]thiazolo[5,4-b]pyridin-3(2H)-on [German] [ACD/IUPAC Name]
4-Methyl-6-(trifluoromethyl)[1,2]thiazolo[5,4-b]pyridin-3(2H)-one [ACD/IUPAC Name]
4-Méthyl-6-(trifluorométhyl)[1,2]thiazolo[5,4-b]pyridin-3(2H)-one [French] [ACD/IUPAC Name]
Isothiazolo[5,4-b]pyridin-3(2H)-one, 4-methyl-6-(trifluoromethyl)- [ACD/Index Name]
4-METHYL-6-(TRIFLUOROMETHYL)-[1,2]THIAZOLO[5,4-B]PYRIDIN-3-ONE

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

ZINC00495306 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.548
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.16
ACD/KOC (pH 5.5): 277.27
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.72
ACD/KOC (pH 7.4): 270.53
Polar Surface Area: 67 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 153.5±3.0 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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-006  (Modified Grain method)
    Subcooled liquid VP: 7.61E-005 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):  4385
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34900 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -6.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0157
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8796  (months      )
   Biowin4 (Primary Survey Model) :   3.1482  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0099
 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):  0.0101 Pa (7.61E-005 mm Hg)
  Log Koa (Koawin est  ): 7.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  1.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9951 E-12 cm3/molecule-sec
      Half-Life =    10.749 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1226
      Log Koc:  3.089 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.651E+005  hours   (1.105E+004 days)
    Half-Life from Model Lake : 2.892E+006  hours   (1.205E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0366          258          1000       
   Water     43.8            1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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