ChemSpider 2D Image | 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]ethanol | C8H7ClF3NO

1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]ethanol

  • Molecular FormulaC8H7ClF3NO
  • Average mass225.596 Da
  • Monoisotopic mass225.016830 Da
  • ChemSpider ID3713012

More details:

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

1-[3-Chlor-5-(trifluormethyl)-2-pyridinyl]ethanol [German] [ACD/IUPAC Name]
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]ethanol [ACD/IUPAC Name]
1-[3-Chloro-5-(trifluorométhyl)-2-pyridinyl]éthanol [French] [ACD/IUPAC Name]
2-Pyridinemethanol, 3-chloro-α-methyl-5-(trifluoromethyl)- [ACD/Index Name]
1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)ethanol
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-ethanol
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethan-1-ol
866018-09-9 [RN]
MFCD04125451 [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: 233.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±3.0 kJ/mol
    Flash Point: 95.2±25.9 °C
    Index of Refraction: 1.481
    Molar Refractivity: 45.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.32
    ACD/KOC (pH 5.5): 341.73
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 24.32
    ACD/KOC (pH 7.4): 341.73
    Polar Surface Area: 33 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 159.2±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00145  (Modified Grain method)
    Subcooled liquid VP: 0.00296 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):  748.2
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.753E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -7.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0585
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9269  (months      )
   Biowin4 (Primary Survey Model) :   3.1932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2340
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9703
 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):  0.395 Pa (0.00296 mm Hg)
  Log Koa (Koawin est  ): 8.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-006 
       Octanol/air (Koa) model:  0.000201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000274 
       Mackay model           :  0.000608 
       Octanol/air (Koa) model:  0.0158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1447 E-12 cm3/molecule-sec
      Half-Life =     1.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291.6
      Log Koc:  2.465 

 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 = 0.122 (BCF = 1.325)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.619E+005  hours   (1.508E+004 days)
    Half-Life from Model Lake : 3.948E+006  hours   (1.645E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0181          35.9         1000       
   Water     25.3            1.44e+003    1000       
   Soil      74.6            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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