ChemSpider 2D Image | 2-Acetamidoethyl (4-chlorophenyl)[3-(trifluoromethyl)phenoxy]acetate | C19H17ClF3NO4

2-Acetamidoethyl (4-chlorophenyl)[3-(trifluoromethyl)phenoxy]acetate

  • Molecular FormulaC19H17ClF3NO4
  • Average mass415.791 Da
  • Monoisotopic mass415.079834 Da
  • ChemSpider ID21239391

More details:

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

(4-Chlorophényl)[3-(trifluorométhyl)phénoxy]acétate de 2-acétamidoéthyle [French] [ACD/IUPAC Name]
2-Acetamidoethyl (4-chlorophenyl)[3-(trifluoromethyl)phenoxy]acetate [ACD/IUPAC Name]
2-Acetamidoethyl-(4-chlorphenyl)[3-(trifluormethyl)phenoxy]acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-chloro-α-[3-(trifluoromethyl)phenoxy]-, 2-(acetylamino)ethyl ester [ACD/Index Name]
26718-25-2 [RN]
Halofenate
UNII-K9TZK4MNO6

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

Density: 1.3±0.1 g/cm3
Boiling Point: 514.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 265.1±32.9 °C
Index of Refraction: 1.527
Molar Refractivity: 97.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 77.75
ACD/KOC (pH 5.5): 364.98
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 78.84
ACD/KOC (pH 7.4): 370.07
Polar Surface Area: 68 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 38.0±7.0 dyne/cm
Molar Volume: 316.1±7.0 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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-011  (Modified Grain method)
    Subcooled liquid VP: 3.22E-009 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):  0.0596
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.216E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1528
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2276
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0257
 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):  4.29E-007 Pa (3.22E-009 mm Hg)
  Log Koa (Koawin est  ): 14.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2170 E-12 cm3/molecule-sec
      Half-Life =     0.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417E+004
      Log Koc:  4.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.193E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.842  years  
  Kb Half-Life at pH 7:      18.416  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.459 (BCF = 2877)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+008  hours   (4.18E+006 days)
    Half-Life from Model Lake : 1.094E+009  hours   (4.56E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00459         21           1000       
   Water     2.2             4.32e+003    1000       
   Soil      72.9            8.64e+003    1000       
   Sediment  24.9            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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