ChemSpider 2D Image | Ethyl oxo{[3-(trifluoromethyl)phenyl]amino}acetate | C11H10F3NO3

Ethyl oxo{[3-(trifluoromethyl)phenyl]amino}acetate

  • Molecular FormulaC11H10F3NO3
  • Average mass261.197 Da
  • Monoisotopic mass261.061279 Da
  • ChemSpider ID1412204

More details:

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

Acetic acid, 2-oxo-2-[[3-(trifluoromethyl)phenyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl oxo{[3-(trifluoromethyl)phenyl]amino}acetate [ACD/IUPAC Name]
Ethyl-oxo{[3-(trifluormethyl)phenyl]amino}acetat [German] [ACD/IUPAC Name]
Oxo{[3-(trifluorométhyl)phényl]amino}acétate d'éthyle [French] [ACD/IUPAC Name]
[17738-86-2] [RN]
17738-86-2 [RN]
ethyl {[3-(trifluoromethyl)phenyl]carbamoyl}formate
ethyl {[3-(trifluoromethyl)-phenyl]carbamoyl}formate
ethyl {N-[3-(trifluoromethyl)phenyl]carbamoyl}formate
ethyl 2-oxo-2-((3-(trifluoromethyl)phenyl)amino)acet ate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02156711 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.499
    Molar Refractivity: 56.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.35
    ACD/KOC (pH 5.5): 419.12
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.33
    ACD/KOC (pH 7.4): 418.93
    Polar Surface Area: 55 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 192.5±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) =  1.60

 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):  875.4
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.733E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -7.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.988
      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  ): 8.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.000239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00984 
       Mackay model           :  0.0215 
       Octanol/air (Koa) model:  0.0187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1170 E-12 cm3/molecule-sec
      Half-Life =     1.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.813 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    :  76.17
      Log Koc:  1.882 

 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 = 0.535 (BCF = 3.424)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.462E+005  hours   (3.943E+004 days)
    Half-Life from Model Lake : 1.032E+007  hours   (4.301E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00881         31.6         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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