ChemSpider 2D Image | 3-Methyl-5-(trifluoromethyl)pyridine | C7H6F3N

3-Methyl-5-(trifluoromethyl)pyridine

  • Molecular FormulaC7H6F3N
  • Average mass161.124 Da
  • Monoisotopic mass161.045227 Da
  • ChemSpider ID19035488

More details:

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

131748-15-7 [RN]
3-Methyl-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
3-Methyl-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
3-Méthyl-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-methyl-5-(trifluoromethyl)- [ACD/Index Name]
[131748-15-7] [RN]
FS-4953
MFCD11101004 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 152.6±35.0 °C at 760 mmHg
    Vapour Pressure: 4.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.3±3.0 kJ/mol
    Flash Point: 46.1±25.9 °C
    Index of Refraction: 1.429
    Molar Refractivity: 34.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.17
    ACD/KOC (pH 5.5): 359.76
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.27
    ACD/KOC (pH 7.4): 361.16
    Polar Surface Area: 13 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 25.0±3.0 dyne/cm
    Molar Volume: 132.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  713.4
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2802.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -2.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0505
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0411  (months      )
   Biowin4 (Primary Survey Model) :   3.2536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8191
 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):  677 Pa (5.08 mm Hg)
  Log Koa (Koawin est  ): 4.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-009 
       Octanol/air (Koa) model:  1.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-007 
       Mackay model           :  3.54E-007 
       Octanol/air (Koa) model:  1.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2822 E-12 cm3/molecule-sec
      Half-Life =    37.906 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.57E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.5
      Log Koc:  2.581 

 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 = 1.082 (BCF = 12.09)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.29  hours
    Half-Life from Model Lake :      240.5  hours   (10.02 days)

 Removal In Wastewater Treatment:
    Total removal:               6.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  percent
    Total to Air:                3.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.13            910          1000       
   Water     22.3            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.137           1.3e+004     0          
     Persistence Time: 947 hr

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