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Search term: MF = 'C_{12}H_{13}F_{3}O_{3}'
ChemSpider 2D Image | Ethyl 3-[3-(trifluoromethoxy)phenyl]propanoate | C12H13F3O3

Ethyl 3-[3-(trifluoromethoxy)phenyl]propanoate

  • Molecular FormulaC12H13F3O3
  • Average mass262.225 Da
  • Monoisotopic mass262.081665 Da
  • ChemSpider ID13621033

More details:

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

3-[3-(Trifluorométhoxy)phényl]propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3-(trifluoromethoxy)-, ethyl ester [ACD/Index Name]
Ethyl 3-[3-(trifluoromethoxy)phenyl]propanoate [ACD/IUPAC Name]
Ethyl-3-[3-(trifluormethoxy)phenyl]propanoat [German] [ACD/IUPAC Name]
179381-93-2 [RN]
3-(3-TRIFLUOROMETHOXY-PHENYL)-PROPANOIC ACID ETHYL ESTER
3-(3-Trifluoromethoxy-phenyl)-propionic acid ethyl
3-(3-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID ETHYL ESTER
BENZENEPROPANOIC ACID,3-(TRIFLUOROMETHOXY)-, ETHYL ESTER
BENZENEPROPANOIC ACID,3-(TRIFLUOROMETHOXY)-,ETHYL ESTER
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 260.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 108.3±20.8 °C
Index of Refraction: 1.456
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.80
ACD/KOC (pH 5.5): 1700.20
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.80
ACD/KOC (pH 7.4): 1700.20
Polar Surface Area: 36 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 215.6±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00412  (Modified Grain method)
    Subcooled liquid VP: 0.00747 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):  6.251
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -3.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4630
   Biowin2 (Non-Linear Model)     :   0.6272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1140  (months      )
   Biowin4 (Primary Survey Model) :   3.4326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5995
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6549
 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):  0.996 Pa (0.00747 mm Hg)
  Log Koa (Koawin est  ): 7.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E-006 
       Octanol/air (Koa) model:  6.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  0.000533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6009 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1380
      Log Koc:  3.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.043E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.743  days   
  Kb Half-Life at pH 7:       2.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.464 (BCF = 291.4)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      83.39  hours   (3.474 days)
    Half-Life from Model Lake :       1045  hours   (43.56 days)

 Removal In Wastewater Treatment:
    Total removal:              35.66  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.88  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           4.54         1000       
   Water     12.5            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  4.9             1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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