ChemSpider 2D Image | FENOPROP-METHYL | C10H9Cl3O3

FENOPROP-METHYL

  • Molecular FormulaC10H9Cl3O3
  • Average mass283.536 Da
  • Monoisotopic mass281.961731 Da
  • ChemSpider ID83252

More details:

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

2-(2,4,5-Trichlorophénoxy)propanoate de méthyle [French] [ACD/IUPAC Name]
2,4,5-TP methyl ester
4841-20-7 [RN]
FENOPROP-METHYL
Methyl 2-(2,4,5-trichlorophenoxy)propanoate [ACD/IUPAC Name]
Methyl 2-(2,4,5-trichlorophenoxy)propionate
Methyl-2-(2,4,5-trichlorphenoxy)propanoat [German] [ACD/IUPAC Name]
MFCD00055246 [MDL number]
Propanoic acid, 2-(2,4,5-trichlorophenoxy)-, methyl ester [ACD/Index Name]
PROPIONIC ACID, 2-(2,4,5-TRICHLOROPHENOXY)-, METHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2135850 [DBID]
UNII:WJ875VJS7C [DBID]
WJ875VJS7C [DBID]
45692_RIEDEL [DBID]
PS342_SUPELCO [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1811 (estimated with error: 89) NIST Spectra mainlib_119022, replib_157322, replib_362889
      1705 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 4841207; 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
      1733 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 4841207; 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
      1712 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 165 C; CAS no: 4841207; Active phase: DC-200; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri
      1716 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 165 C; CAS no: 4841207; Active phase: DC-200; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri
      2371 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.8 m; Column type: Packed; Start T: 165 C; CAS no: 4841207; Active phase: FFAP; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri
      2372 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1.8 m; Column type: Packed; Start T: 165 C; CAS no: 4841207; Active phase: FFAP; Data type: Kovats RI; Authors: de Beer, J.; van Peteghem, C.; Heyndrickx, A., Comparative Study of the Gas-Liquid Chromatographic Behaviour of the Pentafluorobenzyl Esters and the Methyl Esters of Ten Chlorophenoxyalkyl Acids, J. Chromatogr., 157, 1978, 97-110.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1709 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 4841207; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1739.4 (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: 4841207; 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
      1740.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 4841207; Active phase: E-301; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Chmil, V.D., System of retention indices based on homologous series of chlorophenoxylalkanecarboxylate esters, Zh. Anal. Khim., 34(4), 1979, 615-618, In original 794-798.) NIST Spectra nist ri
      1743.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 6 min; Start time: 5 min; CAS no: 4841207; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1745.4 (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: 4841207; 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
      1734.4 (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: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 4841207; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Edgell, K.W.; Erb, E.J.; Wesselman, R.J.; Longbottom, J.E., Gas chromatographic/electron capture detection method for determination of chlorinated acids in water: Collaborative study, J. AOAC Int., 76(5), 1993, 1098-1112.) NIST Spectra nist ri
      1718 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 140 - 180 0C at 3 deg/min; 180 - 184 0C at 0.5 deg/min; CAS no: 4841207; Active phase: RTX-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Ngan, F.; Ikesaki, T., Determination of nine acidic herbicides in water and soil by gas chromatography using an electron-capture detector, J. Chromatogr., 537, 1991, 385-395.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 337.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 135.1±25.5 °C
Index of Refraction: 1.537
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 574.14
ACD/KOC (pH 5.5): 3284.78
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 574.14
ACD/KOC (pH 7.4): 3284.78
Polar Surface Area: 36 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 202.7±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000166  (Modified Grain method)
    Subcooled liquid VP: 0.000742 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):  6.278
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.865E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -3.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3714
   Biowin2 (Non-Linear Model)     :   0.3238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0349  (months      )
   Biowin4 (Primary Survey Model) :   3.2487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3927
   Biowin6 (MITI Non-Linear Model):   0.0856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5367
 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):  0.0989 Pa (0.000742 mm Hg)
  Log Koa (Koawin est  ): 7.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-005 
       Octanol/air (Koa) model:  1.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.00154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3430 E-12 cm3/molecule-sec
      Half-Life =     2.002 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430.1
      Log Koc:  2.634 

 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 = 2.354 (BCF = 225.7)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      341.7  hours   (14.24 days)
    Half-Life from Model Lake :       3869  hours   (161.2 days)

 Removal In Wastewater Treatment:
    Total removal:              28.81  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.38  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.768           48           1000       
   Water     13.1            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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