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MQD C10H6N2OS2 structure – Flashcards

Flashcard maker : Ben Stevenson

Contents

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

Molecular Formula	C₁₀H₆N₂OS₂
Average mass	234.297 Da
Density	1.6±0.1 g/cm³
Boiling Point	476.6±55.0 °C at 760 mmHg
Flash Point	242.1±31.5 °C
Molar Refractivity	64.5±0.3 cm³
Polarizability	25.6±0.5 10^-24cm³
Surface Tension	84.0±3.0 dyne/cm
Molar Volume	150.8±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  170 °C Jean-Claude Bradley Open Melting Point Dataset 18183

Gas Chromatography

Retention Index (Kovats):

2152 (estimated with error: 89) NIST Spectra mainlib_59463, replib_54015, replib_289976, replib_366506

2047 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 2439012; 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

2081 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 2439012; 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

2060 (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: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 2439012; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

2115 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 2439012; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2068.4 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 2439012; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri

2054.8 (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: 2439012; 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

2038.2 (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: 2439012; 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

2038.6 (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: 2439012; 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

2053.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 2439012; 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

2085.1 (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: 2439012; 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

2067.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 2439012; 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

2081 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 2439012; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri

2022.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 2439012; 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

2100.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 2439012; 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

2089.5 (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: 2439012; 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

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

Density:	1.6±0.1 g/cm³
Boiling Point:	476.6±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization:	74.0±3.0 kJ/mol
Flash Point:	242.1±31.5 °C
Index of Refraction:	1.801
Molar Refractivity:	64.5±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	1.99
ACD/LogD (pH 5.5):	2.82
ACD/BCF (pH 5.5):	82.32
ACD/KOC (pH 5.5):	817.97
ACD/LogD (pH 7.4):	2.82
ACD/BCF (pH 7.4):	82.32
ACD/KOC (pH 7.4):	817.97
Polar Surface Area:	93 Å²
Polarizability:	25.6±0.5 10^-24cm³
Surface Tension:	84.0±3.0 dyne/cm
Molar Volume:	150.8±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) = 3.37
 Log Kow (Exper. database match) = 3.78
 Exper. Ref: Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 393.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 162.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.79E-007 (Modified Grain method)
 MP (exp database): 170 deg C
 VP (exp database): 2.00E-07 mm Hg at 20 deg C
 Subcooled liquid VP: 5.43E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 17.06
 log Kow used: 3.78 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1 mg/L (25 deg C)
 Exper. Ref: WAUCHOPE,RD ET AL. (1991A)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 465.61 mg/L
 Wat Sol (Exper. database match) = 1.00
 Exper. Ref: WAUCHOPE,RD ET AL. (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.26E-006 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 6.17E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.849E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.78 (exp database)
 Log Kaw used: -5.598 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.378
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6907
 Biowin2 (Non-Linear Model) : 0.5644
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6066 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4412 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0812
 Biowin6 (MITI Non-Linear Model): 0.0274
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1780
 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): 0.000724 Pa (5.43E-006 mm Hg)
 Log Koa (Koawin est ): 9.378
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00414 
 Octanol/air (Koa) model: 0.000586 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.13 
 Mackay model : 0.249 
 Octanol/air (Koa) model: 0.0448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.3511 E-12 cm3/molecule-sec
 Half-Life = 3.192 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 38.301 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 198.5
 Log Koc: 2.298 

 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 = 2.211 (BCF = 162.4)
 log Kow used: 3.78 (expkow database)

 Volatilization from Water:
 Henry LC: 6.17E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.453E+004 hours (605.3 days)
 Half-Life from Model Lake : 1.586E+005 hours (6608 days)

 Removal In Wastewater Treatment:
 Total removal: 21.12 percent
 Total biodegradation: 0.25 percent
 Total sludge adsorption: 20.87 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 0.344 76.6 1000 
 Water 12.6 900 1000 
 Soil 85.3 1.8e+003 1000 
 Sediment 1.77 8.1e+003 0 
 Persistence Time: 1.62e+003 hr

Click to predict properties on the Chemicalize site

MQD C10H6N2OS2 structure – Flashcards

Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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