ChemSpider 2D Image | Ethyl 4-[(trifluoroacetyl)amino]benzoate | C11H10F3NO3

Ethyl 4-[(trifluoroacetyl)amino]benzoate

  • Molecular FormulaC11H10F3NO3
  • Average mass261.197 Da
  • Monoisotopic mass261.061279 Da
  • ChemSpider ID230011

More details:

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

24568-14-7 [RN]
4-[(2,2,2-Trifluoroacétyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,2,2-trifluoroacetyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(trifluoroacetyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(trifluoracetyl)amino]benzoat [German] [ACD/IUPAC Name]
24676-69-5 [RN]
4-(2,2,2-Trifluoro-acetylamino)-benzoic acid ethyl ester
AC1L66FT
AC1Q5MIE
AGN-PC-0JNWYV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0720/0033577 [DBID]
AF-399/33718044 [DBID]
NCIOpen2_006481 [DBID]
NSC95125 [DBID]
ZINC00293204 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 341.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 160.5±27.9 °C
    Index of Refraction: 1.506
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.55
    ACD/KOC (pH 5.5): 510.01
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.24
    ACD/KOC (pH 7.4): 506.22
    Polar Surface Area: 55 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 193.3±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) =  2.87
    Log Kow (Exper. database match) =  2.25
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-006  (Modified Grain method)
    Subcooled liquid VP: 8.18E-005 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):  245.4
       log Kow used: 2.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  390.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.748E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (exp database)
  Log Kaw used:  -7.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4871
   Biowin2 (Non-Linear Model)     :   0.5989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1950  (months      )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5403
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0048
 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):  0.0109 Pa (8.18E-005 mm Hg)
  Log Koa (Koawin est  ): 10.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.00256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00984 
       Mackay model           :  0.0215 
       Octanol/air (Koa) model:  0.17 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6755 E-12 cm3/molecule-sec
      Half-Life =     1.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.1
      Log Koc:  2.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.033 (BCF = 10.78)
       log Kow used: 2.25 (expkow database)

 Volatilization from Water:
    Henry LC:  4.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+006  hours   (9.478E+004 days)
    Half-Life from Model Lake : 2.481E+007  hours   (1.034E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.00268         45.2         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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