ChemSpider 2D Image | QUIZALOFOP-ETHYL | C19H17ClN2O4

QUIZALOFOP-ETHYL

  • Molecular FormulaC19H17ClN2O4
  • Average mass372.802 Da
  • Monoisotopic mass372.087677 Da
  • ChemSpider ID48336

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

100646-51-3 [RN]
2-[4-[(6-Chloro-2-quinoxalinyl)oxy]phenoxy]propanoic Acid Ethyl Ester
2-{4-[(6-Chloro-2-quinoxalinyl)oxy]phénoxy}propanoate d'éthyle [French] [ACD/IUPAC Name]
7280704RL4
76578-14-8 [RN]
Assure [Trade name]
DPX Y6202
Ethyl 2-(4-((6-chloroquinoxalin-2-yl)oxy)phenoxy)propanoate
Ethyl 2-[4-(6-chloro-2-quinoxalinyloxy)phenoxy]propionate
Ethyl 2-{4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy}propanoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7145610 [DBID]
34306_RIEDEL [DBID]
Caswell No. 215D [DBID]
CCRIS 4693 [DBID]
DPX-6202 [DBID]
EPA Pesticide Chemical Code 128711 [DBID]
EXP 3864 [DBID]
FBC 32197 [DBID]
HSDB 6990 [DBID]
NC 302 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Ether; Ester; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3919
    • Chemical Class:

      An ethyl ester resulting from the formal condensation of the carboxy group of 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid with ethanol. ChEBI CHEBI:137937
  • Gas Chromatography
    • Retention Index (Kovats):

      2852 (estimated with error: 89) NIST Spectra mainlib_291840, mainlib_318721, replib_290002
    • Retention Index (Normal Alkane):

      2732.8 (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: 100646513; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.6±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1242.43
ACD/KOC (pH 5.5): 5707.93
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1242.43
ACD/KOC (pH 7.4): 5707.93
Polar Surface Area: 71 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 286.4±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) =  4.35
    Log Kow (Exper. database match) =  4.28
       Exper. Ref:  Tomlin,C (1994)
    Log Kow (Exper. database match) =  4.28
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-008  (Modified Grain method)
    MP  (exp database):  76.5 deg C
    BP  (exp database):  220 @ 0.2 mm Hg deg C
    VP  (exp database):  6.49E-09 mm Hg at 20 deg C
    Subcooled liquid VP: 2.1E-008 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9961
       log Kow used: 4.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.3 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)
     Water Sol (Exper. database match) =  0.4 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.194 mg/L
    Wat Sol (Exper. database match) =  0.30
       Exper. Ref:  SHIU,WY ET AL. (1990)
    Wat Sol (Exper. database match) =  0.40
       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 :   7.40E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.06E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.167E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (exp database)
  Log Kaw used:  -6.363  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8256
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1927  (months      )
   Biowin4 (Primary Survey Model) :   3.5277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4087
   Biowin6 (MITI Non-Linear Model):   0.1156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1008
 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):  2.8E-006 Pa (2.1E-008 mm Hg)
  Log Koa (Koawin est  ): 10.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4414 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5423
      Log Koc:  3.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
  Kb Half-Life at pH 8:      67.063  days   
  Kb Half-Life at pH 7:       1.836  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.596 (BCF = 394.1)
       log Kow used: 4.28 (expkow database)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.066E+005  hours   (4444 days)
    Half-Life from Model Lake : 1.164E+006  hours   (4.848E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0487          9.03         1000       
   Water     9.11            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  5.36            1.3e+004     0          
     Persistence Time: 2.59e+003 hr




                    

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