ChemSpider 2D Image | 2-Ethynyl-4-(trifluoromethyl)pyridine | C8H4F3N

2-Ethynyl-4-(trifluoromethyl)pyridine

  • Molecular FormulaC8H4F3N
  • Average mass171.119 Da
  • Monoisotopic mass171.029587 Da
  • ChemSpider ID8074605

More details:

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

2-Ethinyl-4-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
2-Ethynyl-4-(trifluoromethyl)pyridine [ACD/IUPAC Name]
2-Éthynyl-4-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-ethynyl-4-(trifluoromethyl)- [ACD/Index Name]
512197-90-9 [RN]
AB68986
F2167-2843
MFCD13189722
SCHEMBL6161979

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 198.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.6±3.0 kJ/mol
    Flash Point: 73.6±27.3 °C
    Index of Refraction: 1.463
    Molar Refractivity: 36.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.92
    ACD/KOC (pH 5.5): 263.52
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.92
    ACD/KOC (pH 7.4): 263.52
    Polar Surface Area: 13 Å2
    Polarizability: 14.5±0.5 10-24cm3
    Surface Tension: 34.0±5.0 dyne/cm
    Molar Volume: 132.8±5.0 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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2  (Modified Grain method)
    Subcooled liquid VP: 1.27 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):  1112
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1694.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -3.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0089
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0939  (months      )
   Biowin4 (Primary Survey Model) :   3.3077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2463
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  169 Pa (1.27 mm Hg)
  Log Koa (Koawin est  ): 5.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-008 
       Octanol/air (Koa) model:  4.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-007 
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  3.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0389 E-12 cm3/molecule-sec
      Half-Life =     1.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.235 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  737.1
      Log Koc:  2.868 

 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 = 0.866 (BCF = 7.352)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.07  hours   (2.419 days)
    Half-Life from Model Lake :      743.1  hours   (30.96 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            34.8         1000       
   Water     29.6            1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 971 hr

    Click to predict properties on the Chemicalize site


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