ChemSpider 2D Image | 2-(Trifluoromethyl)phenol | C7H5F3O

2-(Trifluoromethyl)phenol

  • Molecular FormulaC7H5F3O
  • Average mass162.109 Da
  • Monoisotopic mass162.029251 Da
  • ChemSpider ID61273

More details:

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

2-(Trifluormethyl)phenol [German] [ACD/IUPAC Name]
2-(Trifluoromethyl)phenol [ACD/IUPAC Name]
2-(Trifluorométhyl)phénol [French] [ACD/IUPAC Name]
207-148-7 [EINECS]
2-Hydroxybenzotrifluoride
444-30-4 [RN]
o-(Trifluoromethyl)phenol
o-Cresol, α,α,α-trifluoro-
o-Hydroxybenzotrifluoride
Phenol, 2-(trifluoromethyl)- [ACD/Index Name]
More...

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

MFCD00002222 [DBID]
219797_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC88333 [DBID]
ZINC00164884 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 147.5±0.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.458
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.33
ACD/KOC (pH 5.5): 566.52
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 41.47
ACD/KOC (pH 7.4): 476.33
Polar Surface Area: 20 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 121.4±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) =  2.48
    Log Kow (Exper. database match) =  2.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72  (Modified Grain method)
    MP  (exp database):  45.5 deg C
    BP  (exp database):  147.5 deg C
    Subcooled liquid VP: 2.65 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):  1034
       log Kow used: 2.80 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1471.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.548E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (exp database)
  Log Kaw used:  -3.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2658
   Biowin2 (Non-Linear Model)     :   0.0171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3791
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  353 Pa (2.65 mm Hg)
  Log Koa (Koawin est  ): 6.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-009 
       Octanol/air (Koa) model:  7.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.07E-007 
       Mackay model           :  6.79E-007 
       Octanol/air (Koa) model:  6.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8388 E-12 cm3/molecule-sec
      Half-Life =     1.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.93E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1952
      Log Koc:  3.291 

 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 = 1.006 (BCF = 10.14)
       log Kow used: 2.80 (expkow database)

 Volatilization from Water:
    Henry LC:  4.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      154.4  hours   (6.432 days)
    Half-Life from Model Lake :       1791  hours   (74.62 days)

 Removal In Wastewater Treatment:
    Total removal:               4.57  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            37.5         1000       
   Water     20.3            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.3             8.1e+003     0          
     Persistence Time: 1e+003 hr

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