Essay, 8 pages (2000 words)

Dichlorfenthion c10h13cl2o3ps structure

Subject: Others

Info

Published: December 16, 2021
Updated: July 28, 2022
Language: English
Downloads: 9

Table of Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Contents

Retention Index (Linear):

Molecular Formula	C ₁₀ H ₁₃ Cl ₂ O ₃ PS
Average mass	315. 153 Da
Density	1. 4±0. 1 g/cm ³
Boiling Point	345. 5±52. 0 °C at 760 mmHg
Flash Point	162. 7±30. 7 °C
Molar Refractivity	74. 2±0. 3 cm ³
Polarizability	29. 4±0. 5 10 ^-24 cm ³
Surface Tension	47. 5±3. 0 dyne/cm
Molar Volume	231. 6±3. 0 cm ³

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

Gas Chromatography

Retention Index (Kovats):

1852 (Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column diameter: 0. 53 mm; Column type: Packed; Start T: 210 C; CAS no: 97176; Active phase: SE-30; Carrier gas: N2; Substrate: AW-DMCS; Data type: Kovats RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.)NIST Spectranist ri

1869 (Program type: Complex; Column… (show more)class: Semi-standard non-polar; Column diameter: 0. 32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=> 20C/min=> 150C=> 10C/min=> 280C(4min); CAS no: 97176; Active phase: HP-5; Phase thickness: 0. 25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.)NIST Spectranist ri

Retention Index (Normal Alkane):

1843. 2 (Program type: Complex; Column… (show more)class: Standard non-polar; Column diameter: 0. 2 mm; Column length: 25 m; Column type: Capillary; Description: 80 0C (0. 5 min) ^ 25 0C/min -> 185 0C ^ 5 0C/min -> 225 0C (3 min); CAS no: 97176; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0. 33 um; Data type: Normal alkane RI; Authors: Szeto, S. Y.; Price, P. M., Persistence of pesticide residues in mineral and organic soils in the Fraser Valley of British Columbia, J. Agric. Food Chem., 39(9), 1991, 1679-1684.)NIST Spectranist ri

1821 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Capillary; CAS no: 97176; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.)NIST Spectranist ri

1832. 7 (Program type: Complex; Column… (show more)class: 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 – 240 0C at 10 deg/min; 240 – 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 97176; Active phase: HP-1; Carrier gas: He; Phase thickness: 0. 33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.)NIST Spectranist ri

1849. 7 (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: 97176; 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 Spectranist ri

1835 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 1 m; Column type: Packed; Heat rate: 4 K/min; Start T: 140 C; End T: 210 C; End time: 20 min; CAS no: 97176; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.)NIST Spectranist ri

1850 (Program type: Isothermal; Col… (show more)umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 97176; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.)NIST Spectranist ri

1848. 4 (Program type: Complex; Column… (show more)class: Standard non-polar; Column diameter: 0. 247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 97176; Active phase: SE-30; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Ripley, B. D.; Braun, H. E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.)NIST Spectranist ri

1855. 2 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 290 C; CAS no: 97176; Active phase: SE-30; Data type: Normal alkane RI; Authors: Krijgsman, W.; van de Kamp, C. G., Analysis of organophosphorus pesticides by capillary gas chromatography with flame photometric detection, J. Chromatogr., 117, 1976, 201-205.)NIST Spectranist ri

1845. 4 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column length: 2. 4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 97176; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M. C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.)NIST Spectranist ri

1873 (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: 97176; 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 Spectranist ri

1857. 4 (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: 97176; 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 Spectranist ri

1869 (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) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 97176; Active phase: HP-5; Phase thickness: 0. 25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.)NIST Spectranist ri

1866. 3 (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: 97176; 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 Spectranist ri

2576 (Program type: Ramp; Column cl… (show more)ass: Standard polar; Column type: Capillary; CAS no: 97176; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.)NIST Spectranist ri

Retention Index (Linear):

1820 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 97176; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.)NIST Spectranist ri

1822 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 53 mm; Column type: Packed; Heat rate: 2 K/min; Start T: 80 C; End T: 220 C; CAS no: 97176; Active phase: OV-1; Carrier gas: N2; Substrate: AW-DMCS; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.)NIST Spectranist ri

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

Density:	1. 4±0. 1 g/cm ³
Boiling Point:	345. 5±52. 0 °C at 760 mmHg
Vapour Pressure:	0. 0±0. 7 mmHg at 25°C
Enthalpy of Vaporization:	56. 6±3. 0 kJ/mol
Flash Point:	162. 7±30. 7 °C
Index of Refraction:	1. 554
Molar Refractivity:	74. 2±0. 3 cm ³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	1

ACD/LogP:	5. 12
ACD/LogD (pH 5. 5):	4. 88
ACD/BCF (pH 5. 5):	2991. 62
ACD/KOC (pH 5. 5):	10706. 53
ACD/LogD (pH 7. 4):	4. 88
ACD/BCF (pH 7. 4):	2991. 62
ACD/KOC (pH 7. 4):	10706. 53
Polar Surface Area:	70 Å ²
Polarizability:	29. 4±0. 5 10 ^-24 cm ³
Surface Tension:	47. 5±3. 0 dyne/cm
Molar Volume:	231. 6±3. 0 cm ³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 5. 20Log Kow (Exper. database match) = 5. 14Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 353. 30 (Adapted Stein & Brown method)Melting Pt (deg C): 32. 87 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 9. 37E-005 (Modified Grain method)BP (exp database): 164-169 @ 0. 1 mm Hg deg CVP (exp database): 5. 60E-04 mm Hg at 25 deg CSubcooled liquid VP: 0. 00067 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. 408log Kow used: 5. 14 (expkow database)no-melting pt equation usedWater Sol (Exper. database match) = 0. 245 mg/L (25 deg C)Exper. Ref: CHIOU, CT ET AL. (1977)Water Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 0. 93351 mg/LWat Sol (Exper. database match) = 0. 25Exper. Ref: CHIOU, CT ET AL. (1977)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: EstersEsters (phosphate)Nearest analog analysis: pesticidesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 4. 12E-005 atm-m3/moleGroup Method: IncompleteExper Database: 9. 48E-04 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 9. 523E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 5. 14 (exp database)Log Kaw used: -1. 412 (exp database)Log Koa (KOAWIN v1. 10 estimate): 6. 552Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 5466Biowin2 (Non-Linear Model) : 1. 0000Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 2433 (months )Biowin4 (Primary Survey Model) : 3. 5277 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 0659Biowin6 (MITI Non-Linear Model): 0. 0097Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 1651Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 0. 0893 Pa (0. 00067 mm Hg)Log Koa (Koawin est ): 6. 552Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3. 36E-005 Octanol/air (Koa) model: 8. 75E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0. 00121 Mackay model : 0. 00268 Octanol/air (Koa) model: 7E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92. 3373 E-12 cm3/molecule-secHalf-Life = 0. 116 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 1. 390 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 0. 00195 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 4131Log Koc: 3. 616 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 3. 258 (BCF = 1811)log Kow used: 5. 14 (expkow database)Volatilization from Water: Henry LC: 0. 000948 atm-m3/mole (Henry experimental database)Half-Life from Model River: 2. 908 hoursHalf-Life from Model Lake : 180. 6 hours (7. 524 days)Removal In Wastewater Treatment: Total removal: 83. 39 percentTotal biodegradation: 0. 65 percentTotal sludge adsorption: 78. 07 percentTotal to Air: 4. 66 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 106 2. 78 1000 Water 5. 02 1. 44e+003 1000 Soil 74. 2 2. 88e+003 1000 Sediment 20. 7 1. 3e+004 0 Persistence Time: 1. 85e+003 hr

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