ChemSpider 2D Image | 2,3,5-Trifluoro-6-methoxypyridine | C6H4F3NO

2,3,5-Trifluoro-6-methoxypyridine

  • Molecular FormulaC6H4F3NO
  • Average mass163.097 Da
  • Monoisotopic mass163.024506 Da
  • ChemSpider ID10325993

More details:

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

2,3,5-Trifluor-6-methoxypyridin [German] [ACD/IUPAC Name]
2,3,5-Trifluoro-6-methoxypyridine [ACD/IUPAC Name]
2,3,5-Trifluoro-6-méthoxypyridine [French] [ACD/IUPAC Name]
Pyridine, 2,3,5-trifluoro-6-methoxy- [ACD/Index Name]
[3746-18-7] [RN]
2-Methoxy-3,5,6-trifluoropyridine
3746-18-7 [RN]
MFCD12024839 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 135.6±35.0 °C at 760 mmHg
    Vapour Pressure: 9.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.8±3.0 kJ/mol
    Flash Point: 35.8±25.9 °C
    Index of Refraction: 1.433
    Molar Refractivity: 31.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.18
    ACD/KOC (pH 5.5): 156.60
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.18
    ACD/KOC (pH 7.4): 156.60
    Polar Surface Area: 22 Å2
    Polarizability: 12.3±0.5 10-24cm3
    Surface Tension: 30.1±3.0 dyne/cm
    Molar Volume: 119.3±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1456
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44950 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.723E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -3.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7827
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4494
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4802
 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):  640 Pa (4.8 mm Hg)
  Log Koa (Koawin est  ): 5.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-009 
       Octanol/air (Koa) model:  8.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-007 
       Mackay model           :  3.75E-007 
       Octanol/air (Koa) model:  6.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9991 E-12 cm3/molecule-sec
      Half-Life =    10.706 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.72E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.4
      Log Koc:  2.717 

 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 = 0.795 (BCF = 6.237)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      124.9  hours   (5.204 days)
    Half-Life from Model Lake :       1470  hours   (61.23 days)

 Removal In Wastewater Treatment:
    Total removal:               2.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            257          1000       
   Water     31.5            4.32e+003    1000       
   Soil      66.3            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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