ChemSpider 2D Image | DICLOFOP-METHYL | C16H14Cl2O4

DICLOFOP-METHYL

  • Molecular FormulaC16H14Cl2O4
  • Average mass341.186 Da
  • Monoisotopic mass340.026917 Da
  • ChemSpider ID36557

More details:



Featured data source



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

2-[4-(2,4-Dichlorophenoxy)phenoxy]propanoic acid, methyl ester
2-[4-(2,4-Dichlorophénoxy)phénoxy]propanoate de méthyle [French] [ACD/IUPAC Name]
2-[4-(2,4-Dichlorophenoxy)phenoxy]propanoic Acid Methyl Ester
257-141-8 [EINECS]
51338-27-3 [RN]
9T8QCB25UO
diclofop methyl
Diclofop methyl ester
Diclofop, methyl ester
DICLOFOP-METHYL [ISO]
More...

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

45442_RIEDEL [DBID]
BRN 2224754 [DBID]
C11021 [DBID]
Caswell No. 319A [DBID]
EPA Pesticide Chemical Code 110902 [DBID]
Hoe 023408 [DBID]
HOE 23408 [DBID]
Hoe-023408 [DBID]
HSDB 6607 [DBID]
PS1036_SUPELCO [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2393 (estimated with error: 89) NIST Spectra mainlib_291668, replib_318653
      2339 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 51338273; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2338.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 51338273; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2395 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 51338273; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2351.6 (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: 51338273; 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
      2344.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 51338273; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
      2310.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 260 0C at 10 deg/min; 25 min hold at 260 0C; CAS no: 51338273; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Butz, S.; Stan, H.-J., Determination of chlorophenoxy and other acidic herbicide residues in ground water by capillary gas chromatography of their alkyl esters formed by rapid derivatization using various chloroformates, J. Chromatogr., 643, 1993, 227-238.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 408.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 150.3±27.7 °C
Index of Refraction: 1.562
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3088.37
ACD/KOC (pH 5.5): 10953.25
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3088.37
ACD/KOC (pH 7.4): 10953.25
Polar Surface Area: 45 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 261.3±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) =  4.54
    Log Kow (Exper. database match) =  4.62
       Exper. Ref:  Krawchuk,BP & Webster,GRB (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-006  (Modified Grain method)
    MP  (exp database):  40 deg C
    BP  (exp database):  175-177 @ 0.1 mm Hg deg C
    VP  (exp database):  3.50E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 4.93E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7937
       log Kow used: 4.62 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.8 mg/L (25 deg C)
        Exper. Ref:  USDA PEST PROP DATABASE

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4748 mg/L
    Wat Sol (Exper. database match) =  0.80
       Exper. Ref:  USDA PEST PROP DATABASE

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.82E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.903E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (exp database)
  Log Kaw used:  -5.806  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6583
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0559  (months      )
   Biowin4 (Primary Survey Model) :   3.4080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4513
   Biowin6 (MITI Non-Linear Model):   0.1311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4336
 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):  0.000657 Pa (4.93E-006 mm Hg)
  Log Koa (Koawin est  ): 10.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00456 
       Octanol/air (Koa) model:  0.00655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9794 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4039
      Log Koc:  3.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.266E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.341  days   
  Kb Half-Life at pH 7:       1.734  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.857 (BCF = 720.1)
       log Kow used: 4.62 (expkow database)

 Volatilization from Water:
    Henry LC:  3.82E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.831E+004  hours   (1180 days)
    Half-Life from Model Lake :  3.09E+005  hours   (1.288E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.102           13.5         1000       
   Water     8.79            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form