Home Page Flashcards Folpet C9H4Cl3NO2S structure - Flashcards

Folpet C9H4Cl3NO2S structure – Flashcards

Flashcard maker : Adam Howard

Contents

Experimental Melting Point:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₉H₄Cl₃NO₂S
Average mass	296.558 Da
Density	1.7±0.1 g/cm³
Boiling Point	333.8±52.0 °C at 760 mmHg
Flash Point	155.7±30.7 °C
Molar Refractivity	65.2±0.4 cm³
Polarizability	25.9±0.5 10^-24cm³
Surface Tension	71.7±5.0 dyne/cm
Molar Volume	170.0±5.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  177 °C FooDB FDB008465
Miscellaneous
- Safety:
  
  IRRITANT Matrix Scientific 099397

Gas Chromatography

Retention Index (Kovats):

2177 (estimated with error: 89) NIST Spectra mainlib_125527, replib_52409, replib_194497

2077 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 133073; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri

2015 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 133073; 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

Retention Index (Normal Alkane):

2035.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 20 m; Column type: Capillary; CAS no: 133073; Active phase: DB-1; Carrier gas: H2; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Gilvydis, D.M.; Walters, S.M., Gas chromatographic determination of captan, folpet, and captafol residues in tomatoes, cucumbers, and apples using a wide-bore capillary column: Interlaboratory study, J. Ass. Offic. Anal. Chem, 74(5), 1991, 830-835.) NIST Spectra nist ri

2023.2 (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: 133073; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 133073; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri

2086 (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: 6 K/min; Start T: 60 C; End T: 270 C; CAS no: 133073; Active phase: Polydimethyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Hayakawa, S.; Niinomi, J.; Kato, S.; Kanamaru, T., Retention time and mass number of agrochemicals by capillary column GC/MS, Mie-ken Kankyo-Kagaku Senta-kenkyu-ho-koku (Report of the Environmental Science Institute of Mie Prefecture), , 1990, 53-56.) NIST Spectra nist ri

2054.8 (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: 133073; 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 Spectra nist ri

2027.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; CAS no: 133073; Active phase: OV-101; Data type: Normal alkane RI; Authors: McMahon, B.M.; Burke, J.A., Expanding and tracking the capabilities of pesticide multiresidue methodology used in the food and drug administration’s pesticide monitoring programs, J. Ass. Offic. Anal. Chem, 70(6), 1987, 1072-1081.) NIST Spectra nist ri

2014.8 (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: 133073; 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

2032 (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: 133073; 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 Spectra nist ri

2015 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 133073; 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

2022.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 133073; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri

2042.1 (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: 133073; 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 Spectra nist ri

2057.8 (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: 133073; 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

2063.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =;25C/min =;150C=;3C/min =; 200C=; 8C/min =;280C(10min); CAS no: 133073; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri

2077.1 (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: 133073; 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

2070.5 (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: 133073; 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

2073.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 190 0C (14 min) ^ 20 0C/min -; 230 0C (7 min) ^ 20 0C/min -; 250 0C (5 min); CAS no: 133073; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Sannino, A.; Bandini, M.; Bolzoni, L., Multiresidue determination of 19 fungicides in processed fruits and vegetables by capillary gas chromatography after gel permeation chromatography, J. AOAC Int., 82(5), 1999, 1229-1238.) NIST Spectra nist ri

2062.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -; 150 0C (2 min) ^ 10 0C/min -; 280 0C (20 min); CAS no: 133073; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri

2071.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 90 0C (1 min) ^ 30 0C/min -; 180 0C ^ 4 0C/min -; 270 0C (15 min); CAS no: 133073; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandez, F.; Morell, I.; Beltran, J.; Lopez, F.J., Multi-residue procedure for the analysis of pesticides in groundwater: Application to samples from the Comunidad Valenciana, Spain, Chromatographia, 37(5/6), 1993, 303-312.) NIST Spectra nist ri

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

Density:	1.7±0.1 g/cm³
Boiling Point:	333.8±52.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	57.7±3.0 kJ/mol
Flash Point:	155.7±30.7 °C
Index of Refraction:	1.693
Molar Refractivity:	65.2±0.4 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.85
ACD/LogD (pH 5.5):	2.92
ACD/BCF (pH 5.5):	97.37
ACD/KOC (pH 5.5):	922.39
ACD/LogD (pH 7.4):	2.92
ACD/BCF (pH 7.4):	97.37
ACD/KOC (pH 7.4):	922.39
Polar Surface Area:	63 Å²
Polarizability:	25.9±0.5 10^-24cm³
Surface Tension:	71.7±5.0 dyne/cm
Molar Volume:	170.0±5.0 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) = 2.84
 Log Kow (Exper. database match) = 2.85
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 448.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method)
 MP (exp database): 177 dec deg C
 VP (exp database): 1.57E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 5E-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): 47.35
 log Kow used: 2.85 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1 mg/L (20 deg C)
 Exper. Ref: FURER,R & GEIGER,M (1977)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 57.516 mg/L
 Wat Sol (Exper. database match) = 1.00
 Exper. Ref: FURER,R & GEIGER,M (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.54E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 7.66E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.145E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.85 (exp database)
 Log Kaw used: -5.504 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.354
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0883
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8122 (months )
 Biowin4 (Primary Survey Model) : 2.9646 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0664
 Biowin6 (MITI Non-Linear Model): 0.0008
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0762
 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): 0.000667 Pa (5E-006 mm Hg)
 Log Koa (Koawin est ): 8.354
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0045 
 Octanol/air (Koa) model: 5.55E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.14 
 Mackay model : 0.265 
 Octanol/air (Koa) model: 0.00442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.7492 E-12 cm3/molecule-sec
 Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.150 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 143.9
 Log Koc: 2.158 

 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 = 1.494 (BCF = 31.22)
 log Kow used: 2.85 (expkow database)

 Volatilization from Water:
 Henry LC: 7.66E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.316E+004 hours (548.5 days)
 Half-Life from Model Lake : 1.438E+005 hours (5990 days)

 Removal In Wastewater Treatment:
 Total removal: 4.60 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.48 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 0.215 16.3 1000 
 Water 14.4 1.44e+003 1000 
 Soil 85.1 2.88e+003 1000 
 Sediment 0.255 1.3e+004 0 
 Persistence Time: 1.88e+003 hr

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Folpet C9H4Cl3NO2S structure – Flashcards

Experimental Melting Point:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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