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Search term: MF = 'C_{12}H_{13}F_{3}O_{3}'
ChemSpider 2D Image | Ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate | C12H13F3O3

Ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate

  • Molecular FormulaC12H13F3O3
  • Average mass262.225 Da
  • Monoisotopic mass262.081665 Da
  • ChemSpider ID9304222

More details:

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

4,4,4-Trifluoro-3-hydroxy-3-phénylbutanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-hydroxy-β-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
Ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate [ACD/IUPAC Name]
Ethyl-4,4,4-trifluor-3-hydroxy-3-phenylbutanoat [German] [ACD/IUPAC Name]
153816-93-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 333.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 155.4±27.9 °C
Index of Refraction: 1.471
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.99
ACD/KOC (pH 5.5): 960.20
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.97
ACD/KOC (pH 7.4): 960.02
Polar Surface Area: 47 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 206.5±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000273 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):  590.4
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  322.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.803E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -6.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2206
   Biowin2 (Non-Linear Model)     :   0.0972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0568  (months      )
   Biowin4 (Primary Survey Model) :   3.2754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5358
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3871
 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):  0.0364 Pa (0.000273 mm Hg)
  Log Koa (Koawin est  ): 8.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-005 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00297 
       Mackay model           :  0.00655 
       Octanol/air (Koa) model:  0.0122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1977 E-12 cm3/molecule-sec
      Half-Life =     1.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00476 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.6
      Log Koc:  2.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.825E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.742  years  
  Kb Half-Life at pH 7:      57.424  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.143 (BCF = 13.91)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.938E+004  hours   (4141 days)
    Half-Life from Model Lake : 1.084E+006  hours   (4.518E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.054           35.7         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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