ChemSpider 2D Image | 2-(Trifluoromethyl)phenyl acetate | C9H7F3O2

2-(Trifluoromethyl)phenyl acetate

  • Molecular FormulaC9H7F3O2
  • Average mass204.146 Da
  • Monoisotopic mass204.039810 Da
  • ChemSpider ID68908

More details:

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

2-(Trifluormethyl)phenyl-acetat [German] [ACD/IUPAC Name]
2-(Trifluoromethyl)phenyl acetate [ACD/IUPAC Name]
Acétate de 2-(trifluorométhyl)phényle [French] [ACD/IUPAC Name]
Phenol, 2-(trifluoromethyl)-, acetate [ACD/Index Name]
2-(TRIFLUOROMETHYL)PHENYLACETATE
2-Acetoxybenzotrifluoride
400629-06-3 [RN]
ACETIC ACID,O-CF3 PHENYL ESTER
MFCD02093327 [MDL number]
PHENOL,2-(TRIFLUOROMETHYL)-, 1-ACETATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 212.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 73.5±19.6 °C
Index of Refraction: 1.443
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.96
ACD/KOC (pH 5.5): 644.11
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.96
ACD/KOC (pH 7.4): 644.11
Polar Surface Area: 26 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 160.6±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) =  2.55
    Log Kow (Exper. database match) =  2.59
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0563  (Modified Grain method)
    MP  (exp database):  100-102 deg C
    Subcooled liquid VP: 0.302 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):  255.8
       log Kow used: 2.59 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.912E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (exp database)
  Log Kaw used:  -1.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3041
   Biowin2 (Non-Linear Model)     :   0.1854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5339
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  40.3 Pa (0.302 mm Hg)
  Log Koa (Koawin est  ): 4.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-008 
       Octanol/air (Koa) model:  4.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.69E-006 
       Mackay model           :  5.96E-006 
       Octanol/air (Koa) model:  3.32E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4464 E-12 cm3/molecule-sec
      Half-Life =    23.963 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  528.1
      Log Koc:  2.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.294 (BCF = 19.69)
       log Kow used: 2.59 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000563 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.944  hours
    Half-Life from Model Lake :      151.9  hours   (6.33 days)

 Removal In Wastewater Treatment:
    Total removal:              22.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.85  percent
    Total to Air:               19.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.4            575          1000       
   Water     20.8            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.202           8.1e+003     0          
     Persistence Time: 496 hr

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