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Search term: MF = 'C_{4}H_{5}F_{3}O_{3}'
ChemSpider 2D Image | 3,3,3-Trifluoro-2-methoxypropanoic acid | C4H5F3O3

3,3,3-Trifluoro-2-methoxypropanoic acid

  • Molecular FormulaC4H5F3O3
  • Average mass158.076 Da
  • Monoisotopic mass158.019073 Da
  • ChemSpider ID13421768

More details:

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

3,3,3-Trifluor-2-methoxypropansäure [German] [ACD/IUPAC Name]
3,3,3-Trifluoro-2-methoxypropanoic acid [ACD/IUPAC Name]
Acide 3,3,3-trifluoro-2-méthoxypropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3,3,3-trifluoro-2-methoxy- [ACD/Index Name]
160523-54-6 [RN]
MFCD20645748

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

Density: 1.4±0.1 g/cm3
Boiling Point: 206.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.8±6.0 kJ/mol
Flash Point: 78.6±25.9 °C
Index of Refraction: 1.352
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -2.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 112.3±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.279e+005
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3731e+005 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 :   4.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.887E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -4.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1228
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4264
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5202
 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):  291 Pa (2.18 mm Hg)
  Log Koa (Koawin est  ): 4.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-008 
       Octanol/air (Koa) model:  1.79E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-007 
       Mackay model           :  8.26E-007 
       Octanol/air (Koa) model:  1.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2522 E-12 cm3/molecule-sec
      Half-Life =     8.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   102.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.99E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1551  hours   (64.63 days)
    Half-Life from Model Lake : 1.703E+004  hours   (709.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.85            205          1000       
   Water     49.9            900          1000       
   Soil      47.1            1.8e+003     1000       
   Sediment  0.0972          8.1e+003     0          
     Persistence Time: 691 hr

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