ChemSpider 2D Image | 5-Nitro-3-(trifluoromethyl)pyridin-2-ol | C6H3F3N2O3

5-Nitro-3-(trifluoromethyl)pyridin-2-ol

  • Molecular FormulaC6H3F3N2O3
  • Average mass208.095 Da
  • Monoisotopic mass208.009583 Da
  • ChemSpider ID2055467

More details:

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

14159083 (as -ol) [Beilstein]
14532386 (as -one) [Beilstein]
2-pyridinol, 5-nitro-3-(trifluoromethyl)- [ACD/Index Name]
33252-64-1 [RN]
5-Nitro-3-(trifluormethyl)-2-pyridinol [German] [ACD/IUPAC Name]
5-Nitro-3-(trifluoromethyl)-2-pyridinol
5-Nitro-3-(trifluorométhyl)-2-pyridinol [French] [ACD/IUPAC Name]
5-Nitro-3-(trifluoromethyl)pyridin-2-ol [ACD/IUPAC Name]
99368-66-8 [RN]
T6MVJ CXFFF ENW [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00276983 [DBID] [MDL number]
ZINC02565040 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 345.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 162.7±27.9 °C
    Index of Refraction: 1.509
    Molar Refractivity: 37.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.79
    ACD/LogD (pH 7.4): -1.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 79 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 126.4±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000338 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):  978
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.379E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -8.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3382
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1721  (months      )
   Biowin4 (Primary Survey Model) :   3.4785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2842
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1212
 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):  0.0451 Pa (0.000338 mm Hg)
  Log Koa (Koawin est  ): 8.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-005 
       Octanol/air (Koa) model:  2.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0024 
       Mackay model           :  0.0053 
       Octanol/air (Koa) model:  0.00211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4292 E-12 cm3/molecule-sec
      Half-Life =     1.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.227 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.081000 E-17 cm3/molecule-sec
      Half-Life =    14.148 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.2
      Log Koc:  2.417 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.799E+006  hours   (2E+005 days)
    Half-Life from Model Lake : 5.235E+007  hours   (2.181E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00204         27.9         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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