ChemSpider 2D Image | [2-(Trifluoromethyl)-3-furyl]methanol | C6H5F3O2

[2-(Trifluoromethyl)-3-furyl]methanol

  • Molecular FormulaC6H5F3O2
  • Average mass166.098 Da
  • Monoisotopic mass166.024170 Da
  • ChemSpider ID16434345

More details:

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

[2-(Trifluormethyl)-3-furyl]methanol [German] [ACD/IUPAC Name]
[2-(Trifluoromethyl)-3-furyl]methanol [ACD/IUPAC Name]
[2-(Trifluorométhyl)-3-furyl]méthanol [French] [ACD/IUPAC Name]
3-Furanmethanol, 2-(trifluoromethyl)- [ACD/Index Name]
(2-trifluoromethyl-furan-3-yl) -methanol
(2-Trifluoromethyl-furan-3-yl)-methanol
[2-(trifluoromethyl)furan-3-yl]methanol
153026-63-2 [RN]
2-trifluoromethyl-3-furanmethanol
AGN-PC-01N798
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 39.6±40.0 °C at 760 mmHg
    Vapour Pressure: 421.2±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 30.1±3.0 kJ/mol
    Flash Point: -22.3±27.3 °C
    Index of Refraction: 1.416
    Molar Refractivity: 30.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.16
    ACD/KOC (pH 5.5): 127.87
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.16
    ACD/KOC (pH 7.4): 127.87
    Polar Surface Area: 33 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 26.8±3.0 dyne/cm
    Molar Volume: 119.6±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.302e+004
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.036E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -4.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3068
   Biowin2 (Non-Linear Model)     :   0.0198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3920
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7707
 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):  35.6 Pa (0.267 mm Hg)
  Log Koa (Koawin est  ): 5.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-008 
       Octanol/air (Koa) model:  8.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.04E-006 
       Mackay model           :  6.74E-006 
       Octanol/air (Koa) model:  6.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6371 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.86
      Log Koc:  1.791 

 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 = -0.266 (BCF = 0.5424)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      400.6  hours   (16.69 days)
    Half-Life from Model Lake :       4478  hours   (186.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.766           10.9         1000       
   Water     43.2            900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 647 hr

    Click to predict properties on the Chemicalize site


    Advertisement