ChemSpider 2D Image | 2-(Chloromethyl)-4-(trifluoromethyl)pyridine | C7H5ClF3N

2-(Chloromethyl)-4-(trifluoromethyl)pyridine

  • Molecular FormulaC7H5ClF3N
  • Average mass195.570 Da
  • Monoisotopic mass195.006256 Da
  • ChemSpider ID13541581

More details:

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

2-(Chlormethyl)-4-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
2-(Chloromethyl)-4-(trifluoromethyl)pyridine [ACD/IUPAC Name]
2-(Chlorométhyl)-4-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
215867-87-1 [RN]
MFCD10697599 [MDL number]
Pyridine, 2-(chloromethyl)-4-(trifluoromethyl)- [ACD/Index Name]
[215867-87-1] [RN]
2-Chloromethyl-4-(trifluoromethyl)pyridine
chloromethyltrifluoromethylpyridine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 199.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.8±3.0 kJ/mol
    Flash Point: 74.5±25.9 °C
    Index of Refraction: 1.456
    Molar Refractivity: 39.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.50
    ACD/KOC (pH 5.5): 401.83
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.50
    ACD/KOC (pH 7.4): 401.86
    Polar Surface Area: 13 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 29.0±3.0 dyne/cm
    Molar Volume: 143.9±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.367  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  295
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1068.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.201E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -3.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1319
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8667  (months      )
   Biowin4 (Primary Survey Model) :   3.1718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1190
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1689
 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):  44.8 Pa (0.336 mm Hg)
  Log Koa (Koawin est  ): 5.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-008 
       Octanol/air (Koa) model:  9.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.42E-006 
       Mackay model           :  5.36E-006 
       Octanol/air (Koa) model:  7.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4127 E-12 cm3/molecule-sec
      Half-Life =    25.919 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.89E-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 = 1.278 (BCF = 18.97)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.83  hours   (1.493 days)
    Half-Life from Model Lake :      508.1  hours   (21.17 days)

 Removal In Wastewater Treatment:
    Total removal:               4.56  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.18  percent
    Total to Air:                1.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.85            622          1000       
   Water     19.1            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  0.187           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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