Home Page Flashcards Methyl (2,4,5-trichlorophenoxy)acetate C9H7Cl3O3 structure - Flashcards

Methyl (2,4,5-trichlorophenoxy)acetate C9H7Cl3O3 structure – Flashcards

Flashcard maker : Brooke Sharp

Contents

Drug Status:
Compound Source:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₉H₇Cl₃O₃
Average mass	269.509 Da
Density	1.5±0.1 g/cm³
Boiling Point	329.5±37.0 °C at 760 mmHg
Flash Point	136.6±25.5 °C
Molar Refractivity	58.7±0.3 cm³
Polarizability	23.3±0.5 10^-24cm³
Surface Tension	43.0±3.0 dyne/cm
Molar Volume	185.8±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Miscellaneous
- Drug Status:
  
  agricultural use Microsource
  [00330046]
- Compound Source:
  
  synthetic Microsource
  [00330046]

Gas Chromatography

Retention Index (Kovats):

1775 (estimated with error: 89) NIST Spectra mainlib_118980, replib_59622, replib_362900

1740 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 1928376; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri

1736 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 165 C; CAS no: 1928376; 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

2551 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1.8 m; Column type: Packed; Start T: 165 C; CAS no: 1928376; 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

2552 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 1.8 m; Column type: Packed; Start T: 165 C; CAS no: 1928376; 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):

1728 (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: 1928376; 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

1759.4 (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: 1928376; 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 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 1928376; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

1770.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; CAS no: 1928376; 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

1771.7 (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: 1928376; 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

1766.6 (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: 1928376; 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

1769.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 2.5 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1 min) ^ 15 0C/min -> 180 0C (4 min) ^ 5 0C/min -> 205 0C ^ 20 0C/min -> 295 0C (5 min); overall run time is 27.5 min; CAS no: 1928376; Active phase: HP-5; Carrier gas: He; Phase thickness: 2.5 um; Data type: Normal alkane RI; Authors: Johnson, P.D.; Rimmer, D.A.; Brown, R.H., Adaptation and application of a multi-residue method for the determination of a range of pesticides, including phenoxy acid herbicides in vegetation, ased on high-resolution gel permeation chromatographic clean-up and gas chromatographic analysis with mass-selective detection, J. Chromatogr. A, 765, 1997, 3-11.) NIST Spectra nist ri

1780.8 (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: 1928376; 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

1758.2 (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: 1928376; 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

1749.3 (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: 1928376; 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

Density:	1.5±0.1 g/cm³
Boiling Point:	329.5±37.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	57.2±3.0 kJ/mol
Flash Point:	136.6±25.5 °C
Index of Refraction:	1.544
Molar Refractivity:	58.7±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.28
ACD/LogD (pH 5.5):	3.72
ACD/BCF (pH 5.5):	397.42
ACD/KOC (pH 5.5):	2524.34
ACD/LogD (pH 7.4):	3.72
ACD/BCF (pH 7.4):	397.42
ACD/KOC (pH 7.4):	2524.34
Polar Surface Area:	36 Å²
Polarizability:	23.3±0.5 10^-24cm³
Surface Tension:	43.0±3.0 dyne/cm
Molar Volume:	185.8±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) = 3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 91.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000227 (Modified Grain method)
 Subcooled liquid VP: 0.000993 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): 17.16
 log Kow used: 3.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.19E-006 atm-m3/mole
 Group Method: 1.86E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.691E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.55 (KowWin est)
 Log Kaw used: -4.048 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.598
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3781
 Biowin2 (Non-Linear Model) : 0.3689
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0659 (months )
 Biowin4 (Primary Survey Model) : 3.2690 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5341
 Biowin6 (MITI Non-Linear Model): 0.1893
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2653
 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): 0.132 Pa (0.000993 mm Hg)
 Log Koa (Koawin est ): 7.598
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.27E-005 
 Octanol/air (Koa) model: 9.73E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000818 
 Mackay model : 0.00181 
 Octanol/air (Koa) model: 0.000778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.2733 E-12 cm3/molecule-sec
 Half-Life = 3.268 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 39.211 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 260.2
 Log Koc: 2.415 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.452E+000 L/mol-sec
 Kb Half-Life at pH 8: 1.802 days 
 Kb Half-Life at pH 7: 18.017 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.032 (BCF = 107.6)
 log Kow used: 3.55 (estimated)

 Volatilization from Water:
 Henry LC: 2.19E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 440.6 hours (18.36 days)
 Half-Life from Model Lake : 4944 hours (206 days)

 Removal In Wastewater Treatment:
 Total removal: 14.32 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 14.02 percent
 Total to Air: 0.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.982 78.4 1000 
 Water 13.9 1.44e+003 1000 
 Soil 83.8 2.88e+003 1000 
 Sediment 1.36 1.3e+004 0 
 Persistence Time: 1.69e+003 hr

Click to predict properties on the Chemicalize site

Methyl (2,4,5-trichlorophenoxy)acetate C9H7Cl3O3 structure – Flashcards

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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