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Search term: MF = 'C_{10}H_{7}F_{3}N_{2}OS'
ChemSpider 2D Image | 2,2,2-Trifluoro-1-[3-(methylsulfanyl)imidazo[1,5-a]pyridin-1-yl]ethanone | C10H7F3N2OS

2,2,2-Trifluoro-1-[3-(methylsulfanyl)imidazo[1,5-a]pyridin-1-yl]ethanone

  • Molecular FormulaC10H7F3N2OS
  • Average mass260.236 Da
  • Monoisotopic mass260.023102 Da
  • ChemSpider ID2596746

More details:

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

2,2,2-Trifluor-1-[3-(methylsulfanyl)imidazo[1,5-a]pyridin-1-yl]ethanon [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-1-[3-(methylsulfanyl)imidazo[1,5-a]pyridin-1-yl]ethanone [ACD/IUPAC Name]
2,2,2-Trifluoro-1-[3-(méthylsulfanyl)imidazo[1,5-a]pyridin-1-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2,2-trifluoro-1-[3-(methylthio)imidazo[1,5-a]pyridin-1-yl]- [ACD/Index Name]
2,2,2-trifluoro-1-(3-methylsulfanylimidazo[1,5-a]pyridin-1-yl)ethanone
3-methylthio-1-trifluoroacetylimidazo[1,5-a]pyridine
76259-04-6 [RN]
AC1MNBYD
AGN-PC-0KSW6N
MCULE-1499277667
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/41491654 [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: 1.583
    Molar Refractivity: 59.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.02
    ACD/KOC (pH 5.5): 505.47
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.02
    ACD/KOC (pH 7.4): 505.48
    Polar Surface Area: 60 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 177.1±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-006  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  56.94
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1101
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.1757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1411
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0171
 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):  0.00595 Pa (4.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  0.635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4648 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  433.2
      Log Koc:  2.637 

 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 = 0.769 (BCF = 5.881)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.995E+007  hours   (4.164E+006 days)
    Half-Life from Model Lake :  1.09E+009  hours   (4.543E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       4.91e-005       5.65         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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