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Search term: MF = 'C_{8}H_{7}F_{3}N_{2}O'
ChemSpider 2D Image | 3-(trifluoromethyl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-3-ol | C8H7F3N2O

3-(trifluoromethyl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-3-ol

  • Molecular FormulaC8H7F3N2O
  • Average mass204.149 Da
  • Monoisotopic mass204.051041 Da
  • ChemSpider ID13167909

More details:

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

1H-Pyrrolo[2,3-b]pyridin-3-ol, 2,3-dihydro-3-(trifluoromethyl)- [ACD/Index Name]
2,3-Dihydro-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-ol
3-(Trifluormethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ol [German] [ACD/IUPAC Name]
3-(trifluoromethyl)-1H,2H,3H-pyrrolo[2,3-b]pyridin-3-ol
3-(Trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ol [ACD/IUPAC Name]
3-(Trifluorométhyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-ol [French] [ACD/IUPAC Name]
892414-46-9 [RN]
1H-Pyrrolo[2,3-b]pyridin-3-ol,2,3-dihydro-3-(trifluoromethyl)-
3-(trifluoromethyl)-1,2-dihydropyrrolo[2,3-b]pyridin-3-ol
CS-14614
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 311.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 142.1±27.9 °C
    Index of Refraction: 1.522
    Molar Refractivity: 41.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 2.59
    ACD/KOC (pH 5.5): 57.52
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.77
    ACD/KOC (pH 7.4): 106.14
    Polar Surface Area: 45 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 136.3±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000322  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  7944
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -10.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4423
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6738  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4588
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 11.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  0.0407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9757 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.93
      Log Koc:  1.633 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.201E+008  hours   (3.417E+007 days)
    Half-Life from Model Lake : 8.947E+009  hours   (3.728E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.49e-006       8.29         1000       
   Water     49              4.32e+003    1000       
   Soil      50.9            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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