ChemSpider 2D Image | DG5643100 | C18H13ClF3NO7

DG5643100

  • Molecular FormulaC18H13ClF3NO7
  • Average mass447.746 Da
  • Monoisotopic mass447.033264 Da
  • ChemSpider ID48457

More details:






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

2-Ethoxy-2-oxoethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate [ACD/IUPAC Name]
2-Ethoxy-2-oxoethyl-5-[2-chlor-4-(trifluormethyl)phenoxy]-2-nitrobenzoat [German] [ACD/IUPAC Name]
5-[2-Chloro-4-(trifluorométhyl)phénoxy]-2-nitrobenzoate de 2-éthoxy-2-oxoéthyle [French] [ACD/IUPAC Name]
77501-90-7 [RN]
Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, 2-ethoxy-2-oxoethyl ester [ACD/Index Name]
DG5643100
Fluoroglycofen-ethyl
MFCD01632760
(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
(2-ethoxy-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate
More...

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

0RCH0H6C4N [DBID]
RH 0265 [DBID]
46121_RIEDEL [DBID]
RH-0265 [DBID]
UNII:0RCH0H6C4N [DBID]
UNII-0RCH0H6C4N [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2811 (estimated with error: 89) NIST Spectra mainlib_320506, replib_320562
    • Retention Index (Normal Alkane):

      2610.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 77501907; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri
      2566 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 77501907; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 487.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.8±28.7 °C
Index of Refraction: 1.539
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1207.71
ACD/KOC (pH 5.5): 5593.29
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1207.71
ACD/KOC (pH 7.4): 5593.29
Polar Surface Area: 108 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 308.2±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) =  4.50
    Log Kow (Exper. database match) =  3.65
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-007  (Modified Grain method)
    MP  (exp database):  65 deg C
    Subcooled liquid VP: 3.89E-007 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):  0.4789
       log Kow used: 3.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.6 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043599 mg/L
    Wat Sol (Exper. database match) =  0.60
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (exp database)
  Log Kaw used:  -7.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0068
   Biowin2 (Non-Linear Model)     :   0.0417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2820
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1413
 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):  5.19E-005 Pa (3.89E-007 mm Hg)
  Log Koa (Koawin est  ): 11.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0578 
       Octanol/air (Koa) model:  0.0621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.832 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4490 E-12 cm3/molecule-sec
      Half-Life =     4.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.538E+004
      Log Koc:  4.187 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.022E+001  L/mol-sec
  Kb Half-Life at pH 8:       9.524  hours  
  Kb Half-Life at pH 7:       3.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.111 (BCF = 129)
       log Kow used: 3.65 (expkow database)

 Volatilization from Water:
    Henry LC:  4.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.868E+006  hours   (1.195E+005 days)
    Half-Life from Model Lake : 3.129E+007  hours   (1.304E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000887        105          1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.746           3.89e+004    0          
     Persistence Time: 7.76e+003 hr




                    

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