ChemSpider 2D Image | 2-(Trifluoromethyl)pyridine | C6H4F3N

2-(Trifluoromethyl)pyridine

  • Molecular FormulaC6H4F3N
  • Average mass147.098 Da
  • Monoisotopic mass147.029587 Da
  • ChemSpider ID119975

More details:






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

2-(Trifluormethyl)pyridin [German] [ACD/IUPAC Name]
2-(Trifluoromethyl)pyridine [ACD/IUPAC Name]
2-(Trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
368-48-9 [RN]
Pyridine, 2-(trifluoromethyl)- [ACD/Index Name]
T6NJ BXFFF [WLN]
α,α,α-Trifluoro-2-picoline
α,α,α-Trifluoro-α-picoline
[368-48-9]
2- pyridine
More...

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

MFCD02183562 [DBID]
643572_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02578102 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 115.3±35.0 °C at 760 mmHg
Vapour Pressure: 22.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 23.5±25.9 °C
Index of Refraction: 1.419
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.09
ACD/KOC (pH 5.5): 265.51
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.09
ACD/KOC (pH 7.4): 265.51
Polar Surface Area: 13 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 116.2±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2417
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8576.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -2.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0025
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1470  (months      )
   Biowin4 (Primary Survey Model) :   3.3424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3260
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0954
 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):  1.93E+003 Pa (14.5 mm Hg)
  Log Koa (Koawin est  ): 4.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-009 
       Octanol/air (Koa) model:  5.77E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-008 
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  4.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0744 E-12 cm3/molecule-sec
      Half-Life =   143.821 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.5
      Log Koc:  2.372 

 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 = 0.661 (BCF = 4.581)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.82  hours
    Half-Life from Model Lake :      241.6  hours   (10.07 days)

 Removal In Wastewater Treatment:
    Total removal:               5.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                3.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.06            3.45e+003    1000       
   Water     34.6            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 679 hr




                    

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