ChemSpider 2D Image | 4-[(2,2,2-Trifluoroethoxy)methyl]benzoic acid | C10H9F3O3

4-[(2,2,2-Trifluoroethoxy)methyl]benzoic acid

  • Molecular FormulaC10H9F3O3
  • Average mass234.172 Da
  • Monoisotopic mass234.050385 Da
  • ChemSpider ID776959

More details:

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

4-[(2,2,2-Trifluorethoxy)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(2,2,2-Trifluoroethoxy)methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(2,2,2-trifluoroéthoxy)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,2,2-trifluoroethoxy)methyl]- [ACD/Index Name]
4-((2,2,2-Trifluoroethoxy)methyl)benzoic acid
4-(2,2,2-trifluoroethoxymethyl)benzoic acid
4-(2,2,2-Trifluoro-ethoxymethyl)-benzoicacid
438473-98-4 [RN]
MFCD02253721 [MDL number]

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

AK-968/15256475 [DBID]
MLS000088054 [DBID]
SMR000072265 [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: 302.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 136.9±27.9 °C
    Index of Refraction: 1.481
    Molar Refractivity: 49.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 4.26
    ACD/KOC (pH 5.5): 40.69
    ACD/LogD (pH 7.4): 0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.17
    Polar Surface Area: 47 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 174.0±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000433  (Modified Grain method)
    Subcooled liquid VP: 0.00167 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):  187
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.551 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-008  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.135E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -6.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0549
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2479  (months      )
   Biowin4 (Primary Survey Model) :   3.2335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4726
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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):  0.223 Pa (0.00167 mm Hg)
  Log Koa (Koawin est  ): 8.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  0.000149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000486 
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.0118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4190 E-12 cm3/molecule-sec
      Half-Life =     3.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.16
      Log Koc:  1.534 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.062E+006  hours   (2.109E+005 days)
    Half-Life from Model Lake : 5.522E+007  hours   (2.301E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.000999        75.1         1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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