ChemSpider 2D Image | 3-(1,1,2,2-Tetrafluoroethyl)phenol | C8H6F4O

3-(1,1,2,2-Tetrafluoroethyl)phenol

  • Molecular FormulaC8H6F4O
  • Average mass194.126 Da
  • Monoisotopic mass194.035477 Da
  • ChemSpider ID149773

More details:

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

3-(1,1,2,2-Tetrafluorethyl)phenol [German] [ACD/IUPAC Name]
3-(1,1,2,2-Tetrafluoroethyl)phenol [ACD/IUPAC Name]
3-(1,1,2,2-Tétrafluoroéthyl)phénol [French] [ACD/IUPAC Name]
Phenol, 3-(1,1,2,2-tetrafluoroethyl)- [ACD/Index Name]
53998-02-0 [RN]
Phenoltetrafluoroethyl ester
phenyltetrafluoroethyl ether

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

Density: 1.4±0.1 g/cm3
Boiling Point: 219.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 86.7±27.3 °C
Index of Refraction: 1.440
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.76
ACD/KOC (pH 5.5): 468.19
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.15
ACD/KOC (pH 7.4): 460.64
Polar Surface Area: 20 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 143.7±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.389  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  676.9
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  362.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -3.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5870
   Biowin2 (Non-Linear Model)     :   0.3630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3182
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0350
 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):  46.8 Pa (0.351 mm Hg)
  Log Koa (Koawin est  ): 6.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  3.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-006 
       Mackay model           :  5.13E-006 
       Octanol/air (Koa) model:  2.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5646 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6070
      Log Koc:  3.783 

 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 = 1.482 (BCF = 30.36)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      64.66  hours   (2.694 days)
    Half-Life from Model Lake :      822.2  hours   (34.26 days)

 Removal In Wastewater Treatment:
    Total removal:               5.16  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.35  percent
    Total to Air:                0.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           3.49         1000       
   Water     19.8            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.312           8.1e+003     0          
     Persistence Time: 961 hr

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