Home Page Flashcards Propargite C19H26O4S structure - Flashcards

Propargite C19H26O4S structure – Flashcards

Flashcard maker : Sean Mitchell

Contents

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

Molecular Formula	C₁₉H₂₆O₄S
Average mass	350.472 Da
Density	1.2±0.1 g/cm³
Boiling Point	450.7±45.0 °C at 760 mmHg
Flash Point	226.4±28.7 °C
Molar Refractivity	96.8±0.4 cm³
Polarizability	38.4±0.5 10^-24cm³
Surface Tension	51.0±5.0 dyne/cm
Molar Volume	298.9±5.0 cm³

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

Miscellaneous
- Drug Status:
  
  agricultural use Microsource
  [00330067]
- Compound Source:
  
  synthetic Microsource
  [00330067]

Gas Chromatography

Retention Index (Kovats):

2638 (estimated with error: 89) NIST Spectra mainlib_290415, replib_53651, replib_378646

Retention Index (Normal Alkane):

2392.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 2312358; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri

2341.5 (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: 2312358; 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

2347.5 (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: 2312358; 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

2402 (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: 2312358; 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

2398 (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: 2312358; 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

2403 (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: 2312358; 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

2370.4 (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: 2312358; 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

2372.9 (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: 2312358; 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

2390.7 (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: 2312358; 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

2378 (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 (3 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 275 0C (25 min); CAS no: 2312358; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lehotay, S.J., Analysis of pesticide residues in mixed fruit and vegetable extracts by direct sample introduction/gas chromatography/tandem mass spectrometry, J. AOAC Int., 83(3), 2000, 680-697.) NIST Spectra nist ri

2385.7 (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: 2312358; 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

2386.9 (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 C (1.13 min) ^ 30 C/min -> 150 C ^ 3 C/min -> 205 C ^ 10 C/min -> 250 C (20 min); CAS no: 2312358; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cook, J.; Engel, M.; Wylie, P.; Quimby, B., Multiresidue screening of pesticides in foods using retention time locking, GC-AED, database search, and GC/MS identification, J. AOAC Int., 82(2), 1999, 313-326.) NIST Spectra nist ri

3342 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 2312358; 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 Spectra nist ri

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

Density:	1.2±0.1 g/cm³
Boiling Point:	450.7±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	68.2±3.0 kJ/mol
Flash Point:	226.4±28.7 °C
Index of Refraction:	1.561
Molar Refractivity:	96.8±0.4 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	4.81
ACD/LogD (pH 5.5):	4.33
ACD/BCF (pH 5.5):	1141.50
ACD/KOC (pH 5.5):	5372.06
ACD/LogD (pH 7.4):	4.33
ACD/BCF (pH 7.4):	1141.50
ACD/KOC (pH 7.4):	5372.06
Polar Surface Area:	64 Å²
Polarizability:	38.4±0.5 10^-24cm³
Surface Tension:	51.0±5.0 dyne/cm
Molar Volume:	298.9±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) = 5.57
 Log Kow (Exper. database match) = 5.00
 Exper. Ref: Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 441.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 173.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.85E-007 (Modified Grain method)
 MP (exp database): < 25 deg C
 VP (exp database): 4.50E-08 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.3305
 log Kow used: 5.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.5 mg/L (25 deg C)
 Exper. Ref: WAUCHOPE,RD ET AL. (1991A)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.49917 mg/L
 Wat Sol (Exper. database match) = 0.50
 Exper. Ref: WAUCHOPE,RD ET AL. (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.17E-008 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.15E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.095E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.00 (exp database)
 Log Kaw used: -5.770 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.770
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5287
 Biowin2 (Non-Linear Model) : 0.1911
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1544 (months )
 Biowin4 (Primary Survey Model) : 3.2658 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1196
 Biowin6 (MITI Non-Linear Model): 0.0146
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3157
 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): 6E-006 Pa (4.5E-008 mm Hg)
 Log Koa (Koawin est ): 10.770
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.5 
 Octanol/air (Koa) model: 0.0145 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.948 
 Mackay model : 0.976 
 Octanol/air (Koa) model: 0.536 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 59.5637 E-12 cm3/molecule-sec
 Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.155 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.382E+005
 Log Koc: 5.140 

 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 = 3.150 (BCF = 1413)
 log Kow used: 5.00 (expkow database)

 Volatilization from Water:
 Henry LC: 4.15E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.641E+004 hours (1101 days)
 Half-Life from Model Lake : 2.883E+005 hours (1.201E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 77.70 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 77.02 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 0.0571 4.31 1000 
 Water 7.96 1.44e+003 1000 
 Soil 67.7 2.88e+003 1000 
 Sediment 24.3 1.3e+004 0 
 Persistence Time: 2.52e+003 hr

Click to predict properties on the Chemicalize site

Propargite C19H26O4S structure – Flashcards

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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